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

C25H20ClN5O3S2 — CID 4248682

IUPAC3-[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
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4nc5c(C)cccc5s4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C25H20ClN5O3S2/c1-12-7-8-15(9-16(12)26)28-18(32)10-31-11-27-23-19(24(31)34)14(3)21(36-23)22(33)30-25-29-20-13(2)5-4-6-17(20)35-25/h4-9,11H,10H2,1-3H3,(H,28,32)(H,29,30,33)
InChIKeyZGEGLKJYGSAEMZ-UHFFFAOYSA-N
MW538.05 g/mol
LogP5.54
Rot. Bonds5

About 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

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 (PubChem CID 4248682) has the molecular formula C25H20ClN5O3S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID4248682
Molecular FormulaC25H20ClN5O3S2
Molecular Weight538.05 g/mol
Exact Mass537.07
IUPAC Name3-[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
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4nc5c(C)cccc5s4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C25H20ClN5O3S2/c1-12-7-8-15(9-16(12)26)28-18(32)10-31-11-27-23-19(24(31)34)14(3)21(36-23)22(33)30-25-29-20-13(2)5-4-6-17(20)35-25/h4-9,11H,10H2,1-3H3,(H,28,32)(H,29,30,33)
InChIKeyZGEGLKJYGSAEMZ-UHFFFAOYSA-N
XLogP5.54
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-4-oxo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4049747
3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 20969297
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
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
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479873
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
3-[2-(4-anilinoanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110659850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4nc5c(C)cccc5s4)c(C)c3c2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is ZGEGLKJYGSAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S2/c1-12-7-8-15(9-16(12)26)28-18(32)10-31-11-27-23-19(24(31)34)14(3)21(36-23)22(33)30-25-29-20-13(2)5-4-6-17(20)35-25/h4-9,11H,10H2,1-3H3,(H,28,32)(H,29,30,33).
What are the key properties of 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?
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 has a molecular weight of 538.05 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4248682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).