3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C25H23ClN4O4S — CID 4248676

IUPAC3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C25H23ClN4O4S/c1-14-8-9-17(10-18(14)26)29-20(31)12-30-13-28-24-21(25(30)33)15(2)22(35-24)23(32)27-11-16-6-4-5-7-19(16)34-3/h4-10,13H,11-12H2,1-3H3,(H,27,32)(H,29,31)
InChIKeyTWJQMQWFBOBBRG-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.31
Rot. Bonds7

About 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4248676) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4248676
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C25H23ClN4O4S/c1-14-8-9-17(10-18(14)26)29-20(31)12-30-13-28-24-21(25(30)33)15(2)22(35-24)23(32)27-11-16-6-4-5-7-19(16)34-3/h4-10,13H,11-12H2,1-3H3,(H,27,32)(H,29,31)
InChIKeyTWJQMQWFBOBBRG-UHFFFAOYSA-N
XLogP4.31
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
N-cyclohexyl-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4654533
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40862663
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
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3579465
N-(2-methoxyphenyl)-5-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23731476
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
2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium
CID 5077735
N-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192764
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40883301

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 4248676) is 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is COc1ccccc1CNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C.
What is the InChIKey of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TWJQMQWFBOBBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-14-8-9-17(10-18(14)26)29-20(31)12-30-13-28-24-21(25(30)33)15(2)22(35-24)23(32)27-11-16-6-4-5-7-19(16)34-3/h4-10,13H,11-12H2,1-3H3,(H,27,32)(H,29,31).
What are the key properties of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 4.31, 7 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]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4248676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).