N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

C23H20ClN3O3S — CID 44639238

IUPACN-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1Cl
InChIInChI=1S/C23H20ClN3O3S/c1-13(21(28)26-16-9-10-18(30-3)17(24)11-16)27-12-25-22-20(23(27)29)19(14(2)31-22)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,26,28)
InChIKeyYZRHGYCKUFLKDR-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.30
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 44639238) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID44639238
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1Cl
InChIInChI=1S/C23H20ClN3O3S/c1-13(21(28)26-16-9-10-18(30-3)17(24)11-16)27-12-25-22-20(23(27)29)19(14(2)31-22)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,26,28)
InChIKeyYZRHGYCKUFLKDR-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-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 44639243
3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409877
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 4131312
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 1179841
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639165
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-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138
N-(2-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639137
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
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-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 23409888

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (CID 44639238) is N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is COc1ccc(NC(=O)C(C)n2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is YZRHGYCKUFLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-13(21(28)26-16-9-10-18(30-3)17(24)11-16)27-12-25-22-20(23(27)29)19(14(2)31-22)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,26,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)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 N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 44639238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).