4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H14ClF3N3O3S2- — CID 2088811

IUPAC4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(C)c(C(=O)[O-])sc2n1
InChIInChI=1S/C19H15ClF3N3O3S2/c1-7-13-16(24-9(3)25-17(13)31-14(7)18(28)29)30-8(2)15(27)26-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,1-3H3,(H,26,27)(H,28,29)/p-1/t8-/m0/s1
InChIKeyHWSCZIUCMJSPAU-QMMMGPOBSA-M
MW488.92 g/mol
LogP4.46
Rot. Bonds5

About 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2088811) has the molecular formula C19H14ClF3N3O3S2- and a molecular weight of 488.92 g/mol. Its IUPAC name is 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2088811
Molecular FormulaC19H14ClF3N3O3S2-
Molecular Weight488.92 g/mol
Exact Mass488.01
IUPAC Name4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(C)c(C(=O)[O-])sc2n1
InChIInChI=1S/C19H15ClF3N3O3S2/c1-7-13-16(24-9(3)25-17(13)31-14(7)18(28)29)30-8(2)15(27)26-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,1-3H3,(H,26,27)(H,28,29)/p-1/t8-/m0/s1
InChIKeyHWSCZIUCMJSPAU-QMMMGPOBSA-M
XLogP4.46
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 28632182
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4553022
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
CID 40834352

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2088811) is 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(C)c(C(=O)[O-])sc2n1.
What is the InChIKey of 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HWSCZIUCMJSPAU-QMMMGPOBSA-M. The full InChI is InChI=1S/C19H15ClF3N3O3S2/c1-7-13-16(24-9(3)25-17(13)31-14(7)18(28)29)30-8(2)15(27)26-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,1-3H3,(H,26,27)(H,28,29)/p-1/t8-/m0/s1.
What are the key properties of 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 488.92 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2088811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).