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

C19H18N2O4S — CID 3923472

IUPAC[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)c3ccc(O)cc3)c2C#N)C1
InChIInChI=1S/C19H18N2O4S/c1-11-2-7-14-15(9-20)18(26-16(14)8-11)21-17(23)10-25-19(24)12-3-5-13(22)6-4-12/h3-6,11,22H,2,7-8,10H2,1H3,(H,21,23)
InChIKeyBASPMAMBCGQWQO-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.25
Rot. Bonds4

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

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 3923472) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID3923472
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)c3ccc(O)cc3)c2C#N)C1
InChIInChI=1S/C19H18N2O4S/c1-11-2-7-14-15(9-20)18(26-16(14)8-11)21-17(23)10-25-19(24)12-3-5-13(22)6-4-12/h3-6,11,22H,2,7-8,10H2,1H3,(H,21,23)
InChIKeyBASPMAMBCGQWQO-UHFFFAOYSA-N
XLogP3.25
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate (CID 3923472) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate is CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(O)cc3)c2C#N)C1.
What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is BASPMAMBCGQWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-2-7-14-15(9-20)18(26-16(14)8-11)21-17(23)10-25-19(24)12-3-5-13(22)6-4-12/h3-6,11,22H,2,7-8,10H2,1H3,(H,21,23).
What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 370.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 3923472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).