2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide

C23H20ClN3O3S — CID 4131312

IUPAC2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-13(21(28)26-17-8-10-18(30-3)11-9-17)27-12-25-22-20(23(27)29)19(14(2)31-22)15-4-6-16(24)7-5-15/h4-13H,1-3H3,(H,26,28)
InChIKeyWRWPRTYCDRWYDN-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.30
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide

2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 4131312) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID4131312
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-13(21(28)26-17-8-10-18(30-3)11-9-17)27-12-25-22-20(23(27)29)19(14(2)31-22)15-4-6-16(24)7-5-15/h4-13H,1-3H3,(H,26,28)
InChIKeyWRWPRTYCDRWYDN-UHFFFAOYSA-N
XLogP5.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-ethylphenyl)propanamide
CID 4114803
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16957510
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 44639243
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639238
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
N-(5-chloro-2-methylphenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639372
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730231
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639232
N-(2-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639137

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 4131312) is 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is WRWPRTYCDRWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-13(21(28)26-17-8-10-18(30-3)11-9-17)27-12-25-22-20(23(27)29)19(14(2)31-22)15-4-6-16(24)7-5-15/h4-13H,1-3H3,(H,26,28).
What are the key properties of 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide?
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 453.95 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 4131312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).