N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

C19H17ClN2O4S — CID 3216993

IUPACN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1cccs1
InChIInChI=1S/C19H17ClN2O4S/c1-24-5-4-22(19(23)17-3-2-6-27-17)10-13-7-12-8-15-16(26-11-25-15)9-14(12)21-18(13)20/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyYVBCJDNIKOSCAA-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.97
Rot. Bonds6

About N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (PubChem CID 3216993) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
PubChem CID3216993
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1cccs1
InChIInChI=1S/C19H17ClN2O4S/c1-24-5-4-22(19(23)17-3-2-6-27-17)10-13-7-12-8-15-16(26-11-25-15)9-14(12)21-18(13)20/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyYVBCJDNIKOSCAA-UHFFFAOYSA-N
XLogP3.97
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 25465139
N-[[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 26347373
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 3216949
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 43813615
N-(3-methoxypropyl)-N-[(6-thiophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]cyclohexanecarboxamide
CID 42482769
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)acetamide
CID 1459828
N-(2-methoxyethyl)-2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3570299
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 3217000
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 5123810
N-[[5-(2,5-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 51070242
N-(2-methoxyethyl)-N-prop-2-enylthiophene-2-carboxamide
CID 103340492
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 1460041

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (CID 3216993) is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1cccs1.
What is the InChIKey of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The InChIKey is YVBCJDNIKOSCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-24-5-4-22(19(23)17-3-2-6-27-17)10-13-7-12-8-15-16(26-11-25-15)9-14(12)21-18(13)20/h2-3,6-9H,4-5,10-11H2,1H3.
What are the key properties of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 3216993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).