4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

C16H14ClN3O3S — CID 28856101

IUPAC4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(Cl)cc1Nc1nc(C)nc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C16H14ClN3O3S/c1-7-12-14(20-10-6-9(17)4-5-11(10)23-3)18-8(2)19-15(12)24-13(7)16(21)22/h4-6H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyLFOFASQLNSOQHW-UHFFFAOYSA-N
MW363.83 g/mol
LogP4.41
Rot. Bonds4

About 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28856101) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28856101
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(Cl)cc1Nc1nc(C)nc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C16H14ClN3O3S/c1-7-12-14(20-10-6-9(17)4-5-11(10)23-3)18-8(2)19-15(12)24-13(7)16(21)22/h4-6H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyLFOFASQLNSOQHW-UHFFFAOYSA-N
XLogP4.41
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856054
4-N-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80763515
4-(4-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856079
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583
2,5-dimethyl-4-(quinolin-8-ylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855950
N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520744
4-(5-chloro-2-methoxyanilino)pyridine-3-carboxylic acid
CID 81232706
5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 22582739
N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3521487
5-(5-chloro-2-methoxyanilino)furan-2-carboxylic acid
CID 62204586
2,5-dichloro-N-(5-chloro-2-methoxyphenyl)pyrimidin-4-amine
CID 79632991
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876894

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28856101) is 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccc(Cl)cc1Nc1nc(C)nc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LFOFASQLNSOQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-7-12-14(20-10-6-9(17)4-5-11(10)23-3)18-8(2)19-15(12)24-13(7)16(21)22/h4-6H,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 363.83 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28856101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).