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

C20H22N2O4S2 — CID 7521635

IUPACmethyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H22N2O4S2/c1-26-20(25)22-18(24)17-14-9-5-6-10-15(14)28-19(17)21-16(23)11-12-27-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,23)(H,22,24,25)
InChIKeyUPTXOQRDXDUAKW-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.24
Rot. Bonds6

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

methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521635) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID7521635
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Namemethyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H22N2O4S2/c1-26-20(25)22-18(24)17-14-9-5-6-10-15(14)28-19(17)21-16(23)11-12-27-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,23)(H,22,24,25)
InChIKeyUPTXOQRDXDUAKW-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521499
methyl 2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40632513
methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7579352
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-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
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 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7546428
methyl N-[2-[(2-thiophen-2-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41340129
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
methyl 6-acetyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3419733

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521635) is methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is UPTXOQRDXDUAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-26-20(25)22-18(24)17-14-9-5-6-10-15(14)28-19(17)21-16(23)11-12-27-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,23)(H,22,24,25).
What are the key properties of methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 4.24, 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-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).