(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide

C19H18N2OS2 — CID 99140695

IUPAC(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C19H18N2OS2/c1-23-14-9-6-13(7-10-14)8-11-18(22)21-19-16(12-20)15-4-2-3-5-17(15)24-19/h6-11H,2-5H2,1H3,(H,21,22)/b11-8+
InChIKeyQPNAADUPQNJUBV-DHZHZOJOSA-N
MW354.50 g/mol
LogP4.87
Rot. Bonds4

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

(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 99140695) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID99140695
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C19H18N2OS2/c1-23-14-9-6-13(7-10-14)8-11-18(22)21-19-16(12-20)15-4-2-3-5-17(15)24-19/h6-11H,2-5H2,1H3,(H,21,22)/b11-8+
InChIKeyQPNAADUPQNJUBV-DHZHZOJOSA-N
XLogP4.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
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-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
(Z)-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 92903820
(E)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6019967
(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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
CID 66942424
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652473
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1069075
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3933795

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 99140695) is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is QPNAADUPQNJUBV-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-23-14-9-6-13(7-10-14)8-11-18(22)21-19-16(12-20)15-4-2-3-5-17(15)24-19/h6-11H,2-5H2,1H3,(H,21,22)/b11-8+.
What are the key properties of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 354.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 99140695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).