2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate

C13H15N2O4S2- — CID 7370761

IUPAC2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESNC(=O)c1c(NC(=O)CSCC(=O)[O-])sc2c1CCCC2
InChIInChI=1S/C13H16N2O4S2/c14-12(19)11-7-3-1-2-4-8(7)21-13(11)15-9(16)5-20-6-10(17)18/h1-6H2,(H2,14,19)(H,15,16)(H,17,18)/p-1
InChIKeyIEKLMNZUIKJIIE-UHFFFAOYSA-M
MW327.41 g/mol
LogP0.15
Rot. Bonds6

About 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate

2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7370761) has the molecular formula C13H15N2O4S2- and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7370761
Molecular FormulaC13H15N2O4S2-
Molecular Weight327.41 g/mol
Exact Mass327.05
IUPAC Name2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESNC(=O)c1c(NC(=O)CSCC(=O)[O-])sc2c1CCCC2
InChIInChI=1S/C13H16N2O4S2/c14-12(19)11-7-3-1-2-4-8(7)21-13(11)15-9(16)5-20-6-10(17)18/h1-6H2,(H2,14,19)(H,15,16)(H,17,18)/p-1
InChIKeyIEKLMNZUIKJIIE-UHFFFAOYSA-M
XLogP0.15
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
S-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949122
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7820427
2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903693
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[[2-(2H-tetrazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110502633
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate (CID 7370761) is 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate is NC(=O)c1c(NC(=O)CSCC(=O)[O-])sc2c1CCCC2.
What is the InChIKey of 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is IEKLMNZUIKJIIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O4S2/c14-12(19)11-7-3-1-2-4-8(7)21-13(11)15-9(16)5-20-6-10(17)18/h1-6H2,(H2,14,19)(H,15,16)(H,17,18)/p-1.
What are the key properties of 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate?
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 327.41 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7370761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).