N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C24H18ClN5O3S2 — CID 3527216

IUPACN-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4nc5ccccc5s4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C24H18ClN5O3S2/c1-12-7-8-14(9-15(12)25)27-18(31)10-30-11-26-22-19(23(30)33)13(2)20(35-22)21(32)29-24-28-16-5-3-4-6-17(16)34-24/h3-9,11H,10H2,1-2H3,(H,27,31)(H,28,29,32)
InChIKeyBTSXEBMPJKSYHJ-UHFFFAOYSA-N
MW524.03 g/mol
LogP5.23
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3527216) has the molecular formula C24H18ClN5O3S2 and a molecular weight of 524.03 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3527216
Molecular FormulaC24H18ClN5O3S2
Molecular Weight524.03 g/mol
Exact Mass523.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4nc5ccccc5s4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C24H18ClN5O3S2/c1-12-7-8-14(9-15(12)25)27-18(31)10-30-11-26-22-19(23(30)33)13(2)20(35-22)21(32)29-24-28-16-5-3-4-6-17(16)34-24/h3-9,11H,10H2,1-2H3,(H,27,31)(H,28,29,32)
InChIKeyBTSXEBMPJKSYHJ-UHFFFAOYSA-N
XLogP5.23
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192764
5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-quinolin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 126479776
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
N-(1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43952352
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-anilinoanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110659850
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4nc5ccccc5s4)c(C)c3c2=O)cc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BTSXEBMPJKSYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S2/c1-12-7-8-14(9-15(12)25)27-18(31)10-30-11-26-22-19(23(30)33)13(2)20(35-22)21(32)29-24-28-16-5-3-4-6-17(16)34-24/h3-9,11H,10H2,1-2H3,(H,27,31)(H,28,29,32).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 524.03 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3527216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).