4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid

C22H16ClN3O4S2 — CID 2440752

IUPAC4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid
SMILESCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C22H16ClN3O4S2/c1-26-20(28)18-15(14-4-2-3-5-16(14)23)10-31-19(18)25-22(26)32-11-17(27)24-13-8-6-12(7-9-13)21(29)30/h2-10H,11H2,1H3,(H,24,27)(H,29,30)
InChIKeyMPDITEMIUOQXDL-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.74
Rot. Bonds6

About 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid

4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid (PubChem CID 2440752) has the molecular formula C22H16ClN3O4S2 and a molecular weight of 485.97 g/mol. Its IUPAC name is 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid
PubChem CID2440752
Molecular FormulaC22H16ClN3O4S2
Molecular Weight485.97 g/mol
Exact Mass485.03
IUPAC Name4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid
SMILESCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C22H16ClN3O4S2/c1-26-20(28)18-15(14-4-2-3-5-16(14)23)10-31-19(18)25-22(26)32-11-17(27)24-13-8-6-12(7-9-13)21(29)30/h2-10H,11H2,1H3,(H,24,27)(H,29,30)
InChIKeyMPDITEMIUOQXDL-UHFFFAOYSA-N
XLogP4.74
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid (CID 2440752) is 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid is Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3Cl)c2c1=O.
What is the InChIKey of 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is MPDITEMIUOQXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S2/c1-26-20(28)18-15(14-4-2-3-5-16(14)23)10-31-19(18)25-22(26)32-11-17(27)24-13-8-6-12(7-9-13)21(29)30/h2-10H,11H2,1H3,(H,24,27)(H,29,30).
What are the key properties of 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 485.97 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 2440752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).