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

C24H30N4O6S2 — CID 4626489

IUPACmethyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C24H30N4O6S2/c1-27-14-11-18-19(15-27)35-23(20(18)22(30)26-24(31)34-2)25-21(29)16-7-9-17(10-8-16)36(32,33)28-12-5-3-4-6-13-28/h7-10H,3-6,11-15H2,1-2H3,(H,25,29)(H,26,30,31)
InChIKeyWJZMQSURTULPLU-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.05
Rot. Bonds5

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

methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4626489) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
PubChem CID4626489
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Namemethyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C24H30N4O6S2/c1-27-14-11-18-19(15-27)35-23(20(18)22(30)26-24(31)34-2)25-21(29)16-7-9-17(10-8-16)36(32,33)28-12-5-3-4-6-13-28/h7-10H,3-6,11-15H2,1-2H3,(H,25,29)(H,26,30,31)
InChIKeyWJZMQSURTULPLU-UHFFFAOYSA-N
XLogP3.05
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4196940
methyl N-[6-methyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3599267
N,N-diethyl-6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951267
methyl N-[2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5113342
methyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44826585
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3495907
dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017921
methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4608252
ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3254140
6-acetyl-N-(methylcarbamoyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4131281
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5171357
methyl 3-carbamoyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018098

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4626489) is methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(C)C2.
What is the InChIKey of methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The InChIKey is WJZMQSURTULPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-27-14-11-18-19(15-27)35-23(20(18)22(30)26-24(31)34-2)25-21(29)16-7-9-17(10-8-16)36(32,33)28-12-5-3-4-6-13-28/h7-10H,3-6,11-15H2,1-2H3,(H,25,29)(H,26,30,31).
What are the key properties of methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4626489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).