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

C24H20ClN3O4S2 — CID 4189667

IUPAC4-[[2-[1-(4-chloroanilino)-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)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O4S2/c1-2-19(21(29)26-17-9-7-16(25)8-10-17)34-24-27-18-11-12-33-20(18)22(30)28(24)13-14-3-5-15(6-4-14)23(31)32/h3-12,19H,2,13H2,1H3,(H,26,29)(H,31,32)
InChIKeyCJNCFWYZCUQTRK-UHFFFAOYSA-N
MW514.03 g/mol
LogP5.37
Rot. Bonds8

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

4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4189667) has the molecular formula C24H20ClN3O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4189667
Molecular FormulaC24H20ClN3O4S2
Molecular Weight514.03 g/mol
Exact Mass513.06
IUPAC Name4-[[2-[1-(4-chloroanilino)-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)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O4S2/c1-2-19(21(29)26-17-9-7-16(25)8-10-17)34-24-27-18-11-12-33-20(18)22(30)28(24)13-14-3-5-15(6-4-14)23(31)32/h3-12,19H,2,13H2,1H3,(H,26,29)(H,31,32)
InChIKeyCJNCFWYZCUQTRK-UHFFFAOYSA-N
XLogP5.37
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
2-Chloro-5-({[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324430
4-[[2-[5-(2-Chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid
CID 2440752
4-({[(3-Allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-D]pyrimidin-2-YL)sulfanyl]acetyl}amino)benzoic acid
CID 4110028
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-[(5-Chloro-2-methylphenyl)carbamoyl]propyl}sulfanyl)-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL]methyl}benzoic acid
CID 4189663
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4189667) is 4-[[2-[1-(4-chloroanilino)-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-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[1-(4-chloroanilino)-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)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is CJNCFWYZCUQTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S2/c1-2-19(21(29)26-17-9-7-16(25)8-10-17)34-24-27-18-11-12-33-20(18)22(30)28(24)13-14-3-5-15(6-4-14)23(31)32/h3-12,19H,2,13H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 514.03 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4189667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).