[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate

C17H14N2O5S — CID 18077411

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccc(O)cc2O)sc2c1CCC2
InChIInChI=1S/C17H14N2O5S/c18-7-12-10-2-1-3-14(10)25-16(12)19-15(22)8-24-17(23)11-5-4-9(20)6-13(11)21/h4-6,20-21H,1-3,8H2,(H,19,22)
InChIKeyBBIVNQCJOFZRKM-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.32
Rot. Bonds4

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

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 18077411) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID18077411
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccc(O)cc2O)sc2c1CCC2
InChIInChI=1S/C17H14N2O5S/c18-7-12-10-2-1-3-14(10)25-16(12)19-15(22)8-24-17(23)11-5-4-9(20)6-13(11)21/h4-6,20-21H,1-3,8H2,(H,19,22)
InChIKeyBBIVNQCJOFZRKM-UHFFFAOYSA-N
XLogP2.32
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 18077411) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is N#Cc1c(NC(=O)COC(=O)c2ccc(O)cc2O)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is BBIVNQCJOFZRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c18-7-12-10-2-1-3-14(10)25-16(12)19-15(22)8-24-17(23)11-5-4-9(20)6-13(11)21/h4-6,20-21H,1-3,8H2,(H,19,22).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 358.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 18077411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).