[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C18H18N2O5S — CID 8958555

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIInChI=1S/C18H18N2O5S/c1-9-5-6-12(21)11(7-9)18(24)25-8-14(22)20-17-15(16(19)23)10-3-2-4-13(10)26-17/h5-7,21H,2-4,8H2,1H3,(H2,19,23)(H,20,22)
InChIKeyPUMWEUZYDOLUNZ-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.15
Rot. Bonds5

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 8958555) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID8958555
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIInChI=1S/C18H18N2O5S/c1-9-5-6-12(21)11(7-9)18(24)25-8-14(22)20-17-15(16(19)23)10-3-2-4-13(10)26-17/h5-7,21H,2-4,8H2,1H3,(H2,19,23)(H,20,22)
InChIKeyPUMWEUZYDOLUNZ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate with MolForge

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Related Compounds

[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] 3,5-dimethylbenzoate
CID 2443460
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
[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] 3-methyl-2-nitrobenzoate
CID 2568403
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
[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
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789956

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 8958555) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is PUMWEUZYDOLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-9-5-6-12(21)11(7-9)18(24)25-8-14(22)20-17-15(16(19)23)10-3-2-4-13(10)26-17/h5-7,21H,2-4,8H2,1H3,(H2,19,23)(H,20,22).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 374.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 8958555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).