[3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone

C27H17N3O2S — CID 134840537

IUPAC[3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1sc(C(=O)c2ccncc2)c(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C27H17N3O2S/c31-24(20-8-14-29-15-9-20)26-22(18-4-2-1-3-5-18)23(19-6-12-28-13-7-19)27(33-26)25(32)21-10-16-30-17-11-21/h1-17H
InChIKeyKCZNUBXBWXICAT-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.73
Rot. Bonds6

About [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone

[3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone (PubChem CID 134840537) has the molecular formula C27H17N3O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone
PubChem CID134840537
Molecular FormulaC27H17N3O2S
Molecular Weight447.52 g/mol
Exact Mass447.10
IUPAC Name[3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1sc(C(=O)c2ccncc2)c(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C27H17N3O2S/c31-24(20-8-14-29-15-9-20)26-22(18-4-2-1-3-5-18)23(19-6-12-28-13-7-19)27(33-26)25(32)21-10-16-30-17-11-21/h1-17H
InChIKeyKCZNUBXBWXICAT-UHFFFAOYSA-N
XLogP5.73
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,4',4'',4'''-(Thiene-2,3,4,5-tetrayl)tetrapyridine
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3-(4-Fluorophenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)propan-1-one
CID 69080014
6,6-Dimethyl-3-methylsulfanyl-1-pyridin-4-yl-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 10979613
N,N-dimethyl-2-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)benzamide
CID 56663572
2-Pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
CID 70681128
1-(5-(Pyridin-3-yl)thiophen-2-yl)ethan-1-one
CID 15778480
1-(4-(3-Pyridinyl)-2-thienyl)ethanone
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1-Pyridin-4-yl-3-thiophen-2-ylpropane-1,3-dione
CID 238435
2-Pyridin-3-yl-1-thiophen-2-ylethanone
CID 44420932
4-(4-Methyl-2-propanoyl-5-pyridin-4-ylthiophen-3-yl)benzenesulfonamide
CID 60168993
1-[4-[5-(4-Fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone (CID 134840537) is [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1sc(C(=O)c2ccncc2)c(-c2ccncc2)c1-c1ccccc1.
What is the InChIKey of [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone?
The InChIKey is KCZNUBXBWXICAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O2S/c31-24(20-8-14-29-15-9-20)26-22(18-4-2-1-3-5-18)23(19-6-12-28-13-7-19)27(33-26)25(32)21-10-16-30-17-11-21/h1-17H.
What are the key properties of [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone?
[3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone has a molecular weight of 447.52 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 134840537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).