4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

C25H22ClN3O4S2 — CID 4189663

IUPAC4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C25H22ClN3O4S2/c1-3-20(22(30)27-19-12-17(26)9-4-14(19)2)35-25-28-18-10-11-34-21(18)23(31)29(25)13-15-5-7-16(8-6-15)24(32)33/h4-12,20H,3,13H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyMCZNNDKQTGVUFW-UHFFFAOYSA-N
MW528.06 g/mol
LogP5.68
Rot. Bonds8

About 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4189663) has the molecular formula C25H22ClN3O4S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4189663
Molecular FormulaC25H22ClN3O4S2
Molecular Weight528.06 g/mol
Exact Mass527.07
IUPAC Name4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C25H22ClN3O4S2/c1-3-20(22(30)27-19-12-17(26)9-4-14(19)2)35-25-28-18-10-11-34-21(18)23(31)29(25)13-15-5-7-16(8-6-15)24(32)33/h4-12,20H,3,13H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyMCZNNDKQTGVUFW-UHFFFAOYSA-N
XLogP5.68
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-Chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 2485589
4-{[2-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}cyclohexanecarboxylic acid
CID 4170433
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
4-[[4-Oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189659
4-[[2-[1-(3-Chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189665
4-[[2-[5-(2-Chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid
CID 2440752
2-Chloro-5-[({[4-hydroxy-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoic acid
CID 6324349
4-[[2-[1-(4-Chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189667
4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4194547
4-({2-[({[2-(4-Chlorophenyl)ethyl]carbamoyl}methyl)sulfanyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL}methyl)cyclohexane-1-carboxylic acid
CID 20917947
methyl 2-[2-({3-ethyl-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamido]benzoate
CID 3674872
4-({2-[({[2-(Methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL}methyl)benzoic acid
CID 4184353

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4189663) is 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is MCZNNDKQTGVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S2/c1-3-20(22(30)27-19-12-17(26)9-4-14(19)2)35-25-28-18-10-11-34-21(18)23(31)29(25)13-15-5-7-16(8-6-15)24(32)33/h4-12,20H,3,13H2,1-2H3,(H,27,30)(H,32,33).
What are the key properties of 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 528.06 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4189663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).