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

C21H18N4O4S — CID 16526671

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C21H18N4O4S/c22-10-9-18(26)24-14-7-5-13(6-8-14)21(28)29-12-19(27)25-20-16(11-23)15-3-1-2-4-17(15)30-20/h5-8H,1-4,9,12H2,(H,24,26)(H,25,27)
InChIKeyPQPANVUEOIUFLB-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.15
Rot. Bonds6

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 16526671) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID16526671
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C21H18N4O4S/c22-10-9-18(26)24-14-7-5-13(6-8-14)21(28)29-12-19(27)25-20-16(11-23)15-3-1-2-4-17(15)30-20/h5-8H,1-4,9,12H2,(H,24,26)(H,25,27)
InChIKeyPQPANVUEOIUFLB-UHFFFAOYSA-N
XLogP3.15
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 16526671) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is PQPANVUEOIUFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c22-10-9-18(26)24-14-7-5-13(6-8-14)21(28)29-12-19(27)25-20-16(11-23)15-3-1-2-4-17(15)30-20/h5-8H,1-4,9,12H2,(H,24,26)(H,25,27).
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 422.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 16526671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).