2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C22H28N4O4S2 — CID 3649732

IUPAC2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1
InChIInChI=1S/C22H28N4O4S2/c1-25-13-10-17-18(14-25)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)26-11-4-2-3-5-12-26/h6-9H,2-5,10-14H2,1H3,(H2,23,27)(H,24,28)
InChIKeyVWUKTBCSKOZBPH-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.65
Rot. Bonds5

About 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3649732) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID3649732
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1
InChIInChI=1S/C22H28N4O4S2/c1-25-13-10-17-18(14-25)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)26-11-4-2-3-5-12-26/h6-9H,2-5,10-14H2,1H3,(H2,23,27)(H,24,28)
InChIKeyVWUKTBCSKOZBPH-UHFFFAOYSA-N
XLogP2.65
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(Diethylsulfamoyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2318750
2-[[4-[Cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 3311528
Ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3496355
6-Ethyl-2-(4-((4-ethylpiperazin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 16896338
Ethyl 4-[4-({3-carbamoyl-6-ethyl-4H,5H,6H,7H-thieno[2,3-C]pyridin-2-YL}carbamoyl)benzenesulfonyl]piperazine-1-carboxylate
CID 3285956
2-[[2-[(4-Tert-butylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1589746
2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 2160545
6-isopropyl-N-methyl-2-(4-(N-methyl-N-phenylsulfamoyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 2160569
2-(4-(Piperidin-1-ylsulfonyl)benzamido)thiophene-3-carboxamide
CID 2501747
6-ethyl-N-methyl-2-(4-(pyrrolidin-1-ylsulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 3264076
2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3284133
6-ethyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3285954

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3649732) is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1.
What is the InChIKey of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is VWUKTBCSKOZBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-25-13-10-17-18(14-25)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)26-11-4-2-3-5-12-26/h6-9H,2-5,10-14H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3649732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).