4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide

C30H25N2O2S+ — CID 18718150

IUPAC4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESO=C(NCc1ccc[nH+]c1)c1ccc(-c2cscc2-c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C30H24N2O2S/c33-30(32-18-23-9-6-16-31-17-23)25-14-12-24(13-15-25)27-20-35-21-28(27)26-10-4-5-11-29(26)34-19-22-7-2-1-3-8-22/h1-17,20-21H,18-19H2,(H,32,33)/p+1
InChIKeyBHPDFIJCECKZJR-UHFFFAOYSA-O
MW477.61 g/mol
LogP6.41
Rot. Bonds8

About 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide

4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide (PubChem CID 18718150) has the molecular formula C30H25N2O2S+ and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide
PubChem CID18718150
Molecular FormulaC30H25N2O2S+
Molecular Weight477.61 g/mol
Exact Mass477.16
IUPAC Name4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide
SMILESO=C(NCc1ccc[nH+]c1)c1ccc(-c2cscc2-c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C30H24N2O2S/c33-30(32-18-23-9-6-16-31-17-23)25-14-12-24(13-15-25)27-20-35-21-28(27)26-10-4-5-11-29(26)34-19-22-7-2-1-3-8-22/h1-17,20-21H,18-19H2,(H,32,33)/p+1
InChIKeyBHPDFIJCECKZJR-UHFFFAOYSA-O
XLogP6.41
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45176114
N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide
CID 44526918
(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10697554
5-[[3-[(4-Thiophen-2-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124157054
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836
2-((Phenoxyacetyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2181154
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3364511
3-[3-(2-Benzyloxy-5-chloro-phenyl)-thiophen-2-yl]-N-(1-pyridin-3-yl-ethyl)-benzamide
CID 44392527
N-hydroxy-5-(5-((2-methoxyphenethylamino)methyl)pyridin-2-yl)thiophene-2-carboxamide
CID 44418244
7-(4-fluoro-2-methoxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56677280
7-(6-ethoxy-3-pyridinyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56683912
N-(4-Ethoxyphenyl)-6-methyl-2-[(3-pyridylmethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4255600

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The IUPAC name of 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide (CID 18718150) is 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The canonical SMILES for 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide is O=C(NCc1ccc[nH+]c1)c1ccc(-c2cscc2-c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
The InChIKey is BHPDFIJCECKZJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H24N2O2S/c33-30(32-18-23-9-6-16-31-17-23)25-14-12-24(13-15-25)27-20-35-21-28(27)26-10-4-5-11-29(26)34-19-22-7-2-1-3-8-22/h1-17,20-21H,18-19H2,(H,32,33)/p+1.
What are the key properties of 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide?
4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide has a molecular weight of 477.61 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide is sourced from PubChem (CID 18718150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).