methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate

C20H22N2O4S2 — CID 7521499

IUPACmethyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc2c1CCC2
InChIInChI=1S/C20H22N2O4S2/c1-12-6-8-13(9-7-12)27-11-10-16(23)21-19-17(18(24)22-20(25)26-2)14-4-3-5-15(14)28-19/h6-9H,3-5,10-11H2,1-2H3,(H,21,23)(H,22,24,25)
InChIKeyKBGRWZLRBWCVKV-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.16
Rot. Bonds6

About methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate

methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate (PubChem CID 7521499) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
PubChem CID7521499
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Namemethyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc2c1CCC2
InChIInChI=1S/C20H22N2O4S2/c1-12-6-8-13(9-7-12)27-11-10-16(23)21-19-17(18(24)22-20(25)26-2)14-4-3-5-15(14)28-19/h6-9H,3-5,10-11H2,1-2H3,(H,21,23)(H,22,24,25)
InChIKeyKBGRWZLRBWCVKV-UHFFFAOYSA-N
XLogP4.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521635
methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41086630
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7546428
methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7579352
methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7579351
methyl 2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40632513
methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41362770
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582905
methyl N-[2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 16923796

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate (CID 7521499) is methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc2c1CCC2.
What is the InChIKey of methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
The InChIKey is KBGRWZLRBWCVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-12-6-8-13(9-7-12)27-11-10-16(23)21-19-17(18(24)22-20(25)26-2)14-4-3-5-15(14)28-19/h6-9H,3-5,10-11H2,1-2H3,(H,21,23)(H,22,24,25).
What are the key properties of methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).