ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate

C23H22ClNO6S — CID 146330498

IUPACethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OC2c1cccs1
InChIInChI=1S/C23H22ClNO6S/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/h4,6,9-13,22H,3,5,7-8H2,1-2H3
InChIKeyWMTDMIBBUURLFE-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.76
Rot. Bonds8

About ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate

ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate (PubChem CID 146330498) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
PubChem CID146330498
Molecular FormulaC23H22ClNO6S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Nameethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OC2c1cccs1
InChIInChI=1S/C23H22ClNO6S/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/h4,6,9-13,22H,3,5,7-8H2,1-2H3
InChIKeyWMTDMIBBUURLFE-UHFFFAOYSA-N
XLogP4.76
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158537283
(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
methyl 2-chloro-3-(3-methoxypropoxy)-6-methyl-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 139466141
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
2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330417
(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
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301642
(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 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 122457326
ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 122457110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate (CID 146330498) is ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1OC2c1cccs1.
What is the InChIKey of ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate?
The InChIKey is WMTDMIBBUURLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6S/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/h4,6,9-13,22H,3,5,7-8H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate?
ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate has a molecular weight of 475.95 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 146330498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).