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

C22H17Cl2N3O2S — CID 44639138

IUPACN-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1sc2ncn(C(C)C(=O)Nc3ccccc3Cl)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-12(20(28)26-17-6-4-3-5-16(17)24)27-11-25-21-19(22(27)29)18(13(2)30-21)14-7-9-15(23)10-8-14/h3-12H,1-2H3,(H,26,28)
InChIKeyYRQKMNBIVRVMBA-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.94
Rot. Bonds4

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

N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 44639138) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID44639138
Molecular FormulaC22H17Cl2N3O2S
Molecular Weight458.37 g/mol
Exact Mass457.04
IUPAC NameN-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1sc2ncn(C(C)C(=O)Nc3ccccc3Cl)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-12(20(28)26-17-6-4-3-5-16(17)24)27-11-25-21-19(22(27)29)18(13(2)30-21)14-7-9-15(23)10-8-14/h3-12H,1-2H3,(H,26,28)
InChIKeyYRQKMNBIVRVMBA-UHFFFAOYSA-N
XLogP5.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639137
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639165
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 4131312
N-(5-chloro-2-methylphenyl)-2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639372
(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40840666
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639238
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 16805574
N-(2,4-dimethylphenyl)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4119820
(2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 7730249

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 44639138) is N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1sc2ncn(C(C)C(=O)Nc3ccccc3Cl)c(=O)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is YRQKMNBIVRVMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-12(20(28)26-17-6-4-3-5-16(17)24)27-11-25-21-19(22(27)29)18(13(2)30-21)14-7-9-15(23)10-8-14/h3-12H,1-2H3,(H,26,28).
What are the key properties of N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 458.37 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 44639138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).