(6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde

C72H68Cl5N3O19S4 — CID 167700273

IUPAC(6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde
SMILESCCOC(=O)c1c[nH]c(-c2cc(Cl)c(OCCCOC)cc2O)cc1=O.CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OC2c1cccs1.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1cccs1)O2.ClC(Cl)c1cccs1.O=Cc1cccs1
InChIInChI=1S/C23H22ClNO6S.C21H18ClNO6S.C18H20ClNO6.C5H4Cl2S.C5H4OS/c1-3-29-23(27)15-13-25-17(11-18(15)26)14-10-16(24)20(30-8-5-7-28-2)12-19(14)31-22(25)21-6-4-9-32-21;1-27-5-3-6-28-18-10-17-12(8-14(18)22)15-9-16(24)13(21(25)26)11-23(15)20(29-17)19-4-2-7-30-19;1-3-25-18(23)12-10-20-14(8-15(12)21)11-7-13(19)17(9-16(11)22)26-6-4-5-24-2;6-5(7)4-2-1-3-8-4;6-4-5-2-1-3-7-5/h4,6,9-13,22H,3,5,7-8H2,1-2H3;2,4,7-11,20H,3,5-6H2,1H3,(H,25,26);7-10,22H,3-6H2,1-2H3,(H,20,21);1-3,5H;1-4H/t;20-;;;/m.0.../s1
InChIKeyYGTZUAJNHMFGQH-OWDKOVCCSA-N
MW1584.87 g/mol
LogP16.82
Rot. Bonds25

About (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde

(6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde (PubChem CID 167700273) has the molecular formula C72H68Cl5N3O19S4 and a molecular weight of 1584.87 g/mol. Its IUPAC name is (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde.

Molecular Properties

Compound Name(6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde
PubChem CID167700273
Molecular FormulaC72H68Cl5N3O19S4
Molecular Weight1584.87 g/mol
Exact Mass1581.18
IUPAC Name(6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde
SMILESCCOC(=O)c1c[nH]c(-c2cc(Cl)c(OCCCOC)cc2O)cc1=O.CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OC2c1cccs1.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1cccs1)O2.ClC(Cl)c1cccs1.O=Cc1cccs1
InChIInChI=1S/C23H22ClNO6S.C21H18ClNO6S.C18H20ClNO6.C5H4Cl2S.C5H4OS/c1-3-29-23(27)15-13-25-17(11-18(15)26)14-10-16(24)20(30-8-5-7-28-2)12-19(14)31-22(25)21-6-4-9-32-21;1-27-5-3-6-28-18-10-17-12(8-14(18)22)15-9-16(24)13(21(25)26)11-23(15)20(29-17)19-4-2-7-30-19;1-3-25-18(23)12-10-20-14(8-15(12)21)11-7-13(19)17(9-16(11)22)26-6-4-5-24-2;6-5(7)4-2-1-3-8-4;6-4-5-2-1-3-7-5/h4,6,9-13,22H,3,5,7-8H2,1-2H3;2,4,7-11,20H,3,5-6H2,1H3,(H,25,26);7-10,22H,3-6H2,1-2H3,(H,20,21);1-3,5H;1-4H/t;20-;;;/m.0.../s1
InChIKeyYGTZUAJNHMFGQH-OWDKOVCCSA-N
XLogP16.82
TPSA277.90 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.87
LogP ≤ 516.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde with MolForge

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Related Compounds

ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 146330498
(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159038444
(6R)-9-acetyl-6-(3-chlorothiophen-2-yl)-2-methoxy-3-(3-methoxypropoxy)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6S)-9-acetyl-6-(3-chlorothiophen-2-yl)-2-methoxy-3-(3-methoxypropoxy)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6R)-9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6S)-9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6R)-2-chloro-3-(3-methoxypropoxy)-6-(5-methylthiophen-2-yl)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-3-(3-methoxypropoxy)-6-(5-methylthiophen-2-yl)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159051794
2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330417
9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158537283
2-chloro-6-(3-fluorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330363
methyl 2-chloro-3-(3-methoxypropoxy)-6-methyl-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 139466141
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 160693075
(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158379953
bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 158063417

Frequently Asked Questions

What is the IUPAC name of (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde?
The IUPAC name of (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde (CID 167700273) is (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde.
What is the SMILES notation for (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde?
The canonical SMILES for (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde is CCOC(=O)c1c[nH]c(-c2cc(Cl)c(OCCCOC)cc2O)cc1=O.CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OC2c1cccs1.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1cccs1)O2.ClC(Cl)c1cccs1.O=Cc1cccs1.
What is the InChIKey of (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde?
The InChIKey is YGTZUAJNHMFGQH-OWDKOVCCSA-N. The full InChI is InChI=1S/C23H22ClNO6S.C21H18ClNO6S.C18H20ClNO6.C5H4Cl2S.C5H4OS/c1-3-29-23(27)15-13-25-17(11-18(15)26)14-10-16(24)20(30-8-5-7-28-2)12-19(14)31-22(25)21-6-4-9-32-21;1-27-5-3-6-28-18-10-17-12(8-14(18)22)15-9-16(24)13(21(25)26)11-23(15)20(29-17)19-4-2-7-30-19;1-3-25-18(23)12-10-20-14(8-15(12)21)11-7-13(19)17(9-16(11)22)26-6-4-5-24-2;6-5(7)4-2-1-3-8-4;6-4-5-2-1-3-7-5/h4,6,9-13,22H,3,5,7-8H2,1-2H3;2,4,7-11,20H,3,5-6H2,1H3,(H,25,26);7-10,22H,3-6H2,1-2H3,(H,20,21);1-3,5H;1-4H/t;20-;;;/m.0.../s1.
What are the key properties of (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde?
(6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde has a molecular weight of 1584.87 g/mol, XLogP of 16.82, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;2-(dichloromethyl)thiophene;ethyl 6-[5-chloro-2-hydroxy-4-(3-methoxypropoxy)phenyl]-4-oxo-1H-pyridine-3-carboxylate;ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate;thiophene-2-carbaldehyde is sourced from PubChem (CID 167700273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).