(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide

C19H16N6OS — CID 16652473

IUPAC(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc2c1CCCC2
InChIInChI=1S/C19H16N6OS/c20-11-16-15-6-1-2-7-17(15)27-19(16)22-18(26)9-8-13-4-3-5-14(10-13)25-12-21-23-24-25/h3-5,8-10,12H,1-2,6-7H2,(H,22,26)/b9-8+
InChIKeySBLDIMWWLJDOPV-CMDGGOBGSA-N
MW376.45 g/mol
LogP3.13
Rot. Bonds4

About (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 16652473) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID16652473
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc2c1CCCC2
InChIInChI=1S/C19H16N6OS/c20-11-16-15-6-1-2-7-17(15)27-19(16)22-18(26)9-8-13-4-3-5-14(10-13)25-12-21-23-24-25/h3-5,8-10,12H,1-2,6-7H2,(H,22,26)/b9-8+
InChIKeySBLDIMWWLJDOPV-CMDGGOBGSA-N
XLogP3.13
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16652471
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16652493
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16652470
1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide
CID 7709176
(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7659282
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1069075
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 16652473) is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide is N#Cc1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc2c1CCCC2.
What is the InChIKey of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is SBLDIMWWLJDOPV-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H16N6OS/c20-11-16-15-6-1-2-7-17(15)27-19(16)22-18(26)9-8-13-4-3-5-14(10-13)25-12-21-23-24-25/h3-5,8-10,12H,1-2,6-7H2,(H,22,26)/b9-8+.
What are the key properties of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 376.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 16652473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).