6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C25H32N4O5S2 — CID 4614006

IUPAC6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)=O)C3)cc1
InChIInChI=1S/C25H32N4O5S2/c1-4-18-7-5-6-13-29(18)36(33,34)19-10-8-17(9-11-19)23(31)27-25-22(24(32)26-3)20-12-14-28(16(2)30)15-21(20)35-25/h8-11,18H,4-7,12-15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyNKUSRZKLLDVHMO-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.22
Rot. Bonds6

About 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4614006) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID4614006
Molecular FormulaC25H32N4O5S2
Molecular Weight532.69 g/mol
Exact Mass532.18
IUPAC Name6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)=O)C3)cc1
InChIInChI=1S/C25H32N4O5S2/c1-4-18-7-5-6-13-29(18)36(33,34)19-10-8-17(9-11-19)23(31)27-25-22(24(32)26-3)20-12-14-28(16(2)30)15-21(20)35-25/h8-11,18H,4-7,12-15H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyNKUSRZKLLDVHMO-UHFFFAOYSA-N
XLogP3.22
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41140010
ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5219641
methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993568
ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5107837
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4277943
ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3256145
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4122887
6-acetyl-N-(methylcarbamoyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4131281
N-methyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 16825453
2-[[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]amino]-N-methylthiophene-3-carboxamide
CID 41187405
6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3335123
methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4605153

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4614006) is 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)=O)C3)cc1.
What is the InChIKey of 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is NKUSRZKLLDVHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-4-18-7-5-6-13-29(18)36(33,34)19-10-8-17(9-11-19)23(31)27-25-22(24(32)26-3)20-12-14-28(16(2)30)15-21(20)35-25/h8-11,18H,4-7,12-15H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4614006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).