(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide

C15H14N2OS — CID 167942676

IUPAC(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cccc2ccsc12
InChIInChI=1S/C15H14N2OS/c1-2-7-17-15(18)13(10-16)9-12-5-3-4-11-6-8-19-14(11)12/h3-6,8-9H,2,7H2,1H3,(H,17,18)/b13-9+
InChIKeyKXIYKBOTPXKRBH-UKTHLTGXSA-N
MW270.36 g/mol
LogP3.33
Rot. Bonds4

About (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide

(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide (PubChem CID 167942676) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide
PubChem CID167942676
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cccc2ccsc12
InChIInChI=1S/C15H14N2OS/c1-2-7-17-15(18)13(10-16)9-12-5-3-4-11-6-8-19-14(11)12/h3-6,8-9H,2,7H2,1H3,(H,17,18)/b13-9+
InChIKeyKXIYKBOTPXKRBH-UKTHLTGXSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 52683296
(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-propylprop-2-enamide
CID 19183544
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide
CID 126828622
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
(Z)-2-cyano-3-(3-ethoxy-2-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2438606

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide (CID 167942676) is (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1cccc2ccsc12.
What is the InChIKey of (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide?
The InChIKey is KXIYKBOTPXKRBH-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-2-7-17-15(18)13(10-16)9-12-5-3-4-11-6-8-19-14(11)12/h3-6,8-9H,2,7H2,1H3,(H,17,18)/b13-9+.
What are the key properties of (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide?
(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide has a molecular weight of 270.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 167942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).