ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate

C19H22N2O6S2 — CID 16822972

IUPACethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc(C)c1C
InChIInChI=1S/C19H22N2O6S2/c1-5-27-19(24)21-17(23)15-11(3)12(4)28-18(15)20-16(22)13-8-7-9-14(10-13)29(25,26)6-2/h7-10H,5-6H2,1-4H3,(H,20,22)(H,21,23,24)
InChIKeyLCANAQIOCMJNTN-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.30
Rot. Bonds6

About ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate

ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (PubChem CID 16822972) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
PubChem CID16822972
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Nameethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc(C)c1C
InChIInChI=1S/C19H22N2O6S2/c1-5-27-19(24)21-17(23)15-11(3)12(4)28-18(15)20-16(22)13-8-7-9-14(10-13)29(25,26)6-2/h7-10H,5-6H2,1-4H3,(H,20,22)(H,21,23,24)
InChIKeyLCANAQIOCMJNTN-UHFFFAOYSA-N
XLogP3.30
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 41044258
ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121042221
ethyl N-[4,5-dimethyl-2-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]thiophene-3-carbonyl]carbamate
CID 121044244
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
ethyl N-[2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7565713
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121045099
ethyl N-[2-[[2-(benzenesulfonamido)benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121040768
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857
ethyl 2-[[3-(dimethylamino)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902207
2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (CID 16822972) is ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc(C)c1C.
What is the InChIKey of ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The InChIKey is LCANAQIOCMJNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-5-27-19(24)21-17(23)15-11(3)12(4)28-18(15)20-16(22)13-8-7-9-14(10-13)29(25,26)6-2/h7-10H,5-6H2,1-4H3,(H,20,22)(H,21,23,24).
What are the key properties of ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate has a molecular weight of 438.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is sourced from PubChem (CID 16822972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).