3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H20ClN5O3S — CID 4049747

IUPAC3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)NCc4ccccn4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C23H20ClN5O3S/c1-13-6-7-15(9-17(13)24)28-18(30)11-29-12-27-22-19(23(29)32)14(2)20(33-22)21(31)26-10-16-5-3-4-8-25-16/h3-9,12H,10-11H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyUDTRATAAMKANQW-UHFFFAOYSA-N
MW481.97 g/mol
LogP3.69
Rot. Bonds6

About 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4049747) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4049747
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)NCc4ccccn4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C23H20ClN5O3S/c1-13-6-7-15(9-17(13)24)28-18(30)11-29-12-27-22-19(23(29)32)14(2)20(33-22)21(31)26-10-16-5-3-4-8-25-16/h3-9,12H,10-11H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyUDTRATAAMKANQW-UHFFFAOYSA-N
XLogP3.69
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4248676
N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3527216
3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5183970
3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4248682
N-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192764
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
5-methyl-N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 39071576
N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40862663
N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479780
3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44640299
N-(3-chloro-4-methylphenyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 108999138

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4049747) is 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)NCc4ccccn4)c(C)c3c2=O)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UDTRATAAMKANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-13-6-7-15(9-17(13)24)28-18(30)11-29-12-27-22-19(23(29)32)14(2)20(33-22)21(31)26-10-16-5-3-4-8-25-16/h3-9,12H,10-11H2,1-2H3,(H,26,31)(H,28,30).
What are the key properties of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 481.97 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4049747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).