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

C31H42N4O6S2 — CID 3254140

IUPACethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C3CCCCC3)C3CCCCC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C31H42N4O6S2/c1-3-41-31(38)33-29(37)27-25-18-19-34(2)20-26(25)42-30(27)32-28(36)21-14-16-24(17-15-21)43(39,40)35(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,22-23H,3-13,18-20H2,1-2H3,(H,32,36)(H,33,37,38)
InChIKeyKZZSVFOBEFSGGF-UHFFFAOYSA-N
MW630.83 g/mol
LogP5.53
Rot. Bonds8

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

ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 3254140) has the molecular formula C31H42N4O6S2 and a molecular weight of 630.83 g/mol. Its IUPAC name is ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
PubChem CID3254140
Molecular FormulaC31H42N4O6S2
Molecular Weight630.83 g/mol
Exact Mass630.25
IUPAC Nameethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C3CCCCC3)C3CCCCC3)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C31H42N4O6S2/c1-3-41-31(38)33-29(37)27-25-18-19-34(2)20-26(25)42-30(27)32-28(36)21-14-16-24(17-15-21)43(39,40)35(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,22-23H,3-13,18-20H2,1-2H3,(H,32,36)(H,33,37,38)
InChIKeyKZZSVFOBEFSGGF-UHFFFAOYSA-N
XLogP5.53
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl N-[2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5066291
ethyl N-[2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41364304
methyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3623737
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
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3640440
ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40855253
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973207
ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5098222
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
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541
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
ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951839

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 3254140) is ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C3CCCCC3)C3CCCCC3)cc2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The InChIKey is KZZSVFOBEFSGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6S2/c1-3-41-31(38)33-29(37)27-25-18-19-34(2)20-26(25)42-30(27)32-28(36)21-14-16-24(17-15-21)43(39,40)35(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,22-23H,3-13,18-20H2,1-2H3,(H,32,36)(H,33,37,38).
What are the key properties of ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 630.83 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 3254140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).