2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide

C25H34N4O4S2 — CID 3496358

IUPAC2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C(C)(C)N1
InChIInChI=1S/C25H34N4O4S2/c1-24(2)15-18-19(21(26)30)23(34-20(18)25(3,4)28-24)27-22(31)16-9-11-17(12-10-16)35(32,33)29-13-7-5-6-8-14-29/h9-12,28H,5-8,13-15H2,1-4H3,(H2,26,30)(H,27,31)
InChIKeyHGYQEHGREKXUMA-UHFFFAOYSA-N
MW518.71 g/mol
LogP3.82
Rot. Bonds5

About 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3496358) has the molecular formula C25H34N4O4S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
PubChem CID3496358
Molecular FormulaC25H34N4O4S2
Molecular Weight518.71 g/mol
Exact Mass518.20
IUPAC Name2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C(C)(C)N1
InChIInChI=1S/C25H34N4O4S2/c1-24(2)15-18-19(21(26)30)23(34-20(18)25(3,4)28-24)27-22(31)16-9-11-17(12-10-16)35(32,33)29-13-7-5-6-8-14-29/h9-12,28H,5-8,13-15H2,1-4H3,(H2,26,30)(H,27,31)
InChIKeyHGYQEHGREKXUMA-UHFFFAOYSA-N
XLogP3.82
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide (CID 3496358) is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide is CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C(C)(C)N1.
What is the InChIKey of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is HGYQEHGREKXUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S2/c1-24(2)15-18-19(21(26)30)23(34-20(18)25(3,4)28-24)27-22(31)16-9-11-17(12-10-16)35(32,33)29-13-7-5-6-8-14-29/h9-12,28H,5-8,13-15H2,1-4H3,(H2,26,30)(H,27,31).
What are the key properties of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 518.71 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3496358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).