methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C20H22N2O4S2 — CID 7579352

IUPACmethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCSc1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OC)CCCC3)cc1
InChIInChI=1S/C20H22N2O4S2/c1-3-27-13-10-8-12(9-11-13)17(23)21-19-16(18(24)22-20(25)26-2)14-6-4-5-7-15(14)28-19/h8-11H,3-7H2,1-2H3,(H,21,23)(H,22,24,25)
InChIKeyUEIKETRCXCVGIA-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.49
Rot. Bonds5

About methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7579352) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID7579352
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Namemethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCSc1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OC)CCCC3)cc1
InChIInChI=1S/C20H22N2O4S2/c1-3-27-13-10-8-12(9-11-13)17(23)21-19-16(18(24)22-20(25)26-2)14-6-4-5-7-15(14)28-19/h8-11H,3-7H2,1-2H3,(H,21,23)(H,22,24,25)
InChIKeyUEIKETRCXCVGIA-UHFFFAOYSA-N
XLogP4.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

ethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7579351
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207
methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521635
methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521499
methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41362770
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612
methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043856
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
ethyl N-[2-[[4-(dimethylamino)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521555
methyl (6R)-2-[(4-ethylsulfanylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579258
methyl N-[2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521473

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7579352) is methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCSc1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OC)CCCC3)cc1.
What is the InChIKey of methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is UEIKETRCXCVGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-3-27-13-10-8-12(9-11-13)17(23)21-19-16(18(24)22-20(25)26-2)14-6-4-5-7-15(14)28-19/h8-11H,3-7H2,1-2H3,(H,21,23)(H,22,24,25).
What are the key properties of methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7579352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).