2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C18H21N3O2S2 — CID 138706255

IUPAC2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)NCCSCc2ccccc2)sc2c1CCC2
InChIInChI=1S/C18H21N3O2S2/c19-16(22)15-13-7-4-8-14(13)25-17(15)21-18(23)20-9-10-24-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H2,19,22)(H2,20,21,23)
InChIKeyNAGDVRQAGIWUGJ-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.39
Rot. Bonds7

About 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 138706255) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID138706255
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)NCCSCc2ccccc2)sc2c1CCC2
InChIInChI=1S/C18H21N3O2S2/c19-16(22)15-13-7-4-8-14(13)25-17(15)21-18(23)20-9-10-24-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H2,19,22)(H2,20,21,23)
InChIKeyNAGDVRQAGIWUGJ-UHFFFAOYSA-N
XLogP3.39
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69452121
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773178
2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45004399
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4094523
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 138706255) is 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)NCCSCc2ccccc2)sc2c1CCC2.
What is the InChIKey of 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is NAGDVRQAGIWUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c19-16(22)15-13-7-4-8-14(13)25-17(15)21-18(23)20-9-10-24-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H2,19,22)(H2,20,21,23).
What are the key properties of 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 138706255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).