[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C17H15N3O4S — CID 8791972

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CCCC2
InChIInChI=1S/C17H15N3O4S/c18-9-13-12-3-1-2-4-14(12)25-16(13)19-15(21)10-24-17(22)11-5-7-20(23)8-6-11/h5-8H,1-4,10H2,(H,19,21)
InChIKeyMHRYBHVRHJZQGE-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.93
Rot. Bonds4

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8791972) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8791972
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CCCC2
InChIInChI=1S/C17H15N3O4S/c18-9-13-12-3-1-2-4-14(12)25-16(13)19-15(21)10-24-17(22)11-5-7-20(23)8-6-11/h5-8H,1-4,10H2,(H,19,21)
InChIKeyMHRYBHVRHJZQGE-UHFFFAOYSA-N
XLogP1.93
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783740
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2406494
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3916553
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526013
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7770361
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522016
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509408

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8791972) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is N#Cc1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is MHRYBHVRHJZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c18-9-13-12-3-1-2-4-14(12)25-16(13)19-15(21)10-24-17(22)11-5-7-20(23)8-6-11/h5-8H,1-4,10H2,(H,19,21).
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8791972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).