4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

C25H23N3O4S2 — CID 4189659

IUPAC4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-15(2)17-7-9-19(10-8-17)26-21(29)14-34-25-27-20-11-12-33-22(20)23(30)28(25)13-16-3-5-18(6-4-16)24(31)32/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyPOGCDQMDUOSOKA-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.06
Rot. Bonds8

About 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4189659) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4189659
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-15(2)17-7-9-19(10-8-17)26-21(29)14-34-25-27-20-11-12-33-22(20)23(30)28(25)13-16-3-5-18(6-4-16)24(31)32/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H,31,32)
InChIKeyPOGCDQMDUOSOKA-UHFFFAOYSA-N
XLogP5.06
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4189659) is 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is POGCDQMDUOSOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-15(2)17-7-9-19(10-8-17)26-21(29)14-34-25-27-20-11-12-33-22(20)23(30)28(25)13-16-3-5-18(6-4-16)24(31)32/h3-12,15H,13-14H2,1-2H3,(H,26,29)(H,31,32).
What are the key properties of 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 493.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4189659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).