4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide

C25H19N3O2S2 — CID 24578025

IUPAC4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide
SMILESCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)Nc5ccccc5)cc4)c(=O)c23)s1
InChIInChI=1S/C25H19N3O2S2/c1-16-7-12-21(32-16)20-14-31-24-22(20)25(30)28(15-26-24)13-17-8-10-18(11-9-17)23(29)27-19-5-3-2-4-6-19/h2-12,14-15H,13H2,1H3,(H,27,29)
InChIKeyDOWVTAWVXFSSNV-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.80
Rot. Bonds5

About 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide

4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide (PubChem CID 24578025) has the molecular formula C25H19N3O2S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide
PubChem CID24578025
Molecular FormulaC25H19N3O2S2
Molecular Weight457.58 g/mol
Exact Mass457.09
IUPAC Name4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide
SMILESCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)Nc5ccccc5)cc4)c(=O)c23)s1
InChIInChI=1S/C25H19N3O2S2/c1-16-7-12-21(32-16)20-14-31-24-22(20)25(30)28(15-26-24)13-17-8-10-18(11-9-17)23(29)27-19-5-3-2-4-6-19/h2-12,14-15H,13H2,1H3,(H,27,29)
InChIKeyDOWVTAWVXFSSNV-UHFFFAOYSA-N
XLogP5.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24572062
N-(4-bromophenyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 25489074
N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 8782327
2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7646414
N-(benzylcarbamoyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 17433333
N-[(2R)-3-methylbutan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782371
3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646356
N-(4-methoxyphenyl)-4-[(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzamide
CID 24558348
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
N-[(4-methoxyphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 17434090
3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646514
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide (CID 24578025) is 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide is Cc1ccc(-c2csc3ncn(Cc4ccc(C(=O)Nc5ccccc5)cc4)c(=O)c23)s1.
What is the InChIKey of 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide?
The InChIKey is DOWVTAWVXFSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S2/c1-16-7-12-21(32-16)20-14-31-24-22(20)25(30)28(15-26-24)13-17-8-10-18(11-9-17)23(29)27-19-5-3-2-4-6-19/h2-12,14-15H,13H2,1H3,(H,27,29).
What are the key properties of 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide?
4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide has a molecular weight of 457.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 24578025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).