3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

C22H19ClN4O5S2 — CID 25057304

IUPAC3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1[nH]c(=O)n2-c1cc(S(=O)(=O)N2CCCCc3sccc32)ccc1Cl
InChIInChI=1S/C22H19ClN4O5S2/c1-12-10-15(21(28)29)24-20-19(12)25-22(30)27(20)17-11-13(5-6-14(17)23)34(31,32)26-8-3-2-4-18-16(26)7-9-33-18/h5-7,9-11H,2-4,8H2,1H3,(H,25,30)(H,28,29)
InChIKeyCSWZQLWQBTVLPN-UHFFFAOYSA-N
MW519.00 g/mol
LogP3.97
Rot. Bonds4

About 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 25057304) has the molecular formula C22H19ClN4O5S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID25057304
Molecular FormulaC22H19ClN4O5S2
Molecular Weight519.00 g/mol
Exact Mass518.05
IUPAC Name3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1[nH]c(=O)n2-c1cc(S(=O)(=O)N2CCCCc3sccc32)ccc1Cl
InChIInChI=1S/C22H19ClN4O5S2/c1-12-10-15(21(28)29)24-20-19(12)25-22(30)27(20)17-11-13(5-6-14(17)23)34(31,32)26-8-3-2-4-18-16(26)7-9-33-18/h5-7,9-11H,2-4,8H2,1H3,(H,25,30)(H,28,29)
InChIKeyCSWZQLWQBTVLPN-UHFFFAOYSA-N
XLogP3.97
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-chloro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxamide
CID 25055473
3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 59309795
3-[2-chloro-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-4-methoxyphenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 25057548
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-7-methyl-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022266
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 59310085
3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione
CID 23120272
3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 25054718
3-[2-chloro-5-[2-(2,6-difluorophenyl)propan-2-ylsulfonyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 59309779
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-ylsulfanyl]phenyl]-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 25056260
1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
5-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-3,3-dimethyl-1H-indol-2-one
CID 126795705

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (CID 25057304) is 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is Cc1cc(C(=O)O)nc2c1[nH]c(=O)n2-c1cc(S(=O)(=O)N2CCCCc3sccc32)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is CSWZQLWQBTVLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S2/c1-12-10-15(21(28)29)24-20-19(12)25-22(30)27(20)17-11-13(5-6-14(17)23)34(31,32)26-8-3-2-4-18-16(26)7-9-33-18/h5-7,9-11H,2-4,8H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?
3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 519.00 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 25057304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).