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

C29H22Cl2N4O4S — CID 5183970

IUPAC3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C29H22Cl2N4O4S/c1-16-3-6-20(13-23(16)31)33-24(36)14-35-15-32-28-25(29(35)38)17(2)26(40-28)27(37)34-19-7-11-22(12-8-19)39-21-9-4-18(30)5-10-21/h3-13,15H,14H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyDHTCRHPPXAKILH-UHFFFAOYSA-N
MW593.49 g/mol
LogP7.06
Rot. Bonds7

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

3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5183970) has the molecular formula C29H22Cl2N4O4S and a molecular weight of 593.49 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5183970
Molecular FormulaC29H22Cl2N4O4S
Molecular Weight593.49 g/mol
Exact Mass592.07
IUPAC Name3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C29H22Cl2N4O4S/c1-16-3-6-20(13-23(16)31)33-24(36)14-35-15-32-28-25(29(35)38)17(2)26(40-28)27(37)34-19-7-11-22(12-8-19)39-21-9-4-18(30)5-10-21/h3-13,15H,14H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyDHTCRHPPXAKILH-UHFFFAOYSA-N
XLogP7.06
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 57.06
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
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-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4248676
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-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6617397
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40828625
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-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
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
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-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-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)c(C)c3c2=O)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DHTCRHPPXAKILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O4S/c1-16-3-6-20(13-23(16)31)33-24(36)14-35-15-32-28-25(29(35)38)17(2)26(40-28)27(37)34-19-7-11-22(12-8-19)39-21-9-4-18(30)5-10-21/h3-13,15H,14H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 593.49 g/mol, XLogP of 7.06, 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-[4-(4-chlorophenoxy)phenyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5183970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).