N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide

C17H14N2OS — CID 172887459

IUPACN-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2csc3ccccc23)nc1
InChIInChI=1S/C17H14N2OS/c1-2-17(20)19-10-12-7-8-15(18-9-12)14-11-21-16-6-4-3-5-13(14)16/h2-9,11H,1,10H2,(H,19,20)
InChIKeyPZJMEUPXSAFGKV-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.77
Rot. Bonds4

About N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide

N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 172887459) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID172887459
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC NameN-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2csc3ccccc23)nc1
InChIInChI=1S/C17H14N2OS/c1-2-17(20)19-10-12-7-8-15(18-9-12)14-11-21-16-6-4-3-5-13(14)16/h2-9,11H,1,10H2,(H,19,20)
InChIKeyPZJMEUPXSAFGKV-UHFFFAOYSA-N
XLogP3.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]prop-2-enamide
CID 172887450
N-[[4-(aminomethyl)phenyl]methyl]-2-(1-benzothiophen-3-yl)quinoline-4-carboxamide
CID 18729967
N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
CID 139021172
(2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143479023
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
2-(1-benzothiophen-3-yl)-N-benzyl-1,3-thiazole-4-carboxamide
CID 117084082
3-[5-[(1-benzothiophen-3-ylmethylamino)methyl]-2-pyridinyl]benzamide
CID 25216704
3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide
CID 175404443
N-[(6-phenyl-3-pyridinyl)methyl]acetamide
CID 143102890
8-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-7H-purin-6-amine
CID 117088964
N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
CID 66913132
2-(1-benzothiophen-3-yl)-N-propyl-1,3-thiazole-5-carboxamide
CID 117089933

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide (CID 172887459) is N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2csc3ccccc23)nc1.
What is the InChIKey of N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is PZJMEUPXSAFGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-2-17(20)19-10-12-7-8-15(18-9-12)14-11-21-16-6-4-3-5-13(14)16/h2-9,11H,1,10H2,(H,19,20).
What are the key properties of N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide?
N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 294.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 172887459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).