2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid

C22H16ClN3O4S2 — CID 6324349

IUPAC2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(Cl)c(C(=O)O)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H16ClN3O4S2/c1-11-2-4-12(5-3-11)15-9-31-20-18(15)19(28)25-22(26-20)32-10-17(27)24-13-6-7-16(23)14(8-13)21(29)30/h2-9H,10H2,1H3,(H,24,27)(H,29,30)(H,25,26,28)
InChIKeyJHWIKZFINTTZOV-UHFFFAOYSA-N
MW485.97 g/mol
LogP5.04
Rot. Bonds6

About 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid

2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 6324349) has the molecular formula C22H16ClN3O4S2 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID6324349
Molecular FormulaC22H16ClN3O4S2
Molecular Weight485.97 g/mol
Exact Mass485.03
IUPAC Name2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(Cl)c(C(=O)O)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H16ClN3O4S2/c1-11-2-4-12(5-3-11)15-9-31-20-18(15)19(28)25-22(26-20)32-10-17(27)24-13-6-7-16(23)14(8-13)21(29)30/h2-9H,10H2,1H3,(H,24,27)(H,29,30)(H,25,26,28)
InChIKeyJHWIKZFINTTZOV-UHFFFAOYSA-N
XLogP5.04
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
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-[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-{[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-[[2-[1-(4-Chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189667
Methyl 4-[({[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-YL]sulfanyl}acetyl)amino]benzoate
CID 3706892
4-[(4-Chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
CID 155540728
4-[(4-Chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
CID 155542395
4-[(4-Benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid
CID 155565969
4-{2-[3-(4-Chlorophenyl)-4-oxo-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio]acetylamino}benzoic acid
CID 3512341

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 6324349) is 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid is Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(Cl)c(C(=O)O)c4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is JHWIKZFINTTZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S2/c1-11-2-4-12(5-3-11)15-9-31-20-18(15)19(28)25-22(26-20)32-10-17(27)24-13-6-7-16(23)14(8-13)21(29)30/h2-9H,10H2,1H3,(H,24,27)(H,29,30)(H,25,26,28).
What are the key properties of 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 485.97 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 6324349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).