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

C18H18N2O5S — CID 7789956

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2cccc(O)c2)sc2c1CCCC2
InChIInChI=1S/C18H18N2O5S/c19-16(23)15-12-6-1-2-7-13(12)26-17(15)20-14(22)9-25-18(24)10-4-3-5-11(21)8-10/h3-5,8,21H,1-2,6-7,9H2,(H2,19,23)(H,20,22)
InChIKeyAFARHVDEJNZZBG-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.23
Rot. Bonds5

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

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 7789956) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID7789956
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2cccc(O)c2)sc2c1CCCC2
InChIInChI=1S/C18H18N2O5S/c19-16(23)15-12-6-1-2-7-13(12)26-17(15)20-14(22)9-25-18(24)10-4-3-5-11(21)8-10/h3-5,8,21H,1-2,6-7,9H2,(H2,19,23)(H,20,22)
InChIKeyAFARHVDEJNZZBG-UHFFFAOYSA-N
XLogP2.23
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2100426
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524858
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386658
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 5109707
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3898620
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33057350
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2416188
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 18194953

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate (CID 7789956) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate is NC(=O)c1c(NC(=O)COC(=O)c2cccc(O)c2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is AFARHVDEJNZZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c19-16(23)15-12-6-1-2-7-13(12)26-17(15)20-14(22)9-25-18(24)10-4-3-5-11(21)8-10/h3-5,8,21H,1-2,6-7,9H2,(H2,19,23)(H,20,22).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 374.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7789956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).