4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

C24H21N3O4S2 — CID 4184355

IUPAC4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-15-2-4-16(5-3-15)12-25-20(28)14-33-24-26-19-10-11-32-21(19)22(29)27(24)13-17-6-8-18(9-7-17)23(30)31/h2-11H,12-14H2,1H3,(H,25,28)(H,30,31)
InChIKeyIDDMUDRPUWCPRK-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.92
Rot. Bonds8

About 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4184355) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4184355
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-15-2-4-16(5-3-15)12-25-20(28)14-33-24-26-19-10-11-32-21(19)22(29)27(24)13-17-6-8-18(9-7-17)23(30)31/h2-11H,12-14H2,1H3,(H,25,28)(H,30,31)
InChIKeyIDDMUDRPUWCPRK-UHFFFAOYSA-N
XLogP3.92
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4184355) is 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is IDDMUDRPUWCPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-15-2-4-16(5-3-15)12-25-20(28)14-33-24-26-19-10-11-32-21(19)22(29)27(24)13-17-6-8-18(9-7-17)23(30)31/h2-11H,12-14H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 479.58 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4184355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).