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

C24H19N3O6S2 — CID 4184353

IUPAC4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19N3O6S2/c1-33-23(32)16-4-2-3-5-17(16)25-19(28)13-35-24-26-18-10-11-34-20(18)21(29)27(24)12-14-6-8-15(9-7-14)22(30)31/h2-11H,12-13H2,1H3,(H,25,28)(H,30,31)
InChIKeyHGDVHUUCXBHEBD-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.72
Rot. Bonds8

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

4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4184353) has the molecular formula C24H19N3O6S2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4184353
Molecular FormulaC24H19N3O6S2
Molecular Weight509.57 g/mol
Exact Mass509.07
IUPAC Name4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19N3O6S2/c1-33-23(32)16-4-2-3-5-17(16)25-19(28)13-35-24-26-18-10-11-34-20(18)21(29)27(24)12-14-6-8-15(9-7-14)22(30)31/h2-11H,12-13H2,1H3,(H,25,28)(H,30,31)
InChIKeyHGDVHUUCXBHEBD-UHFFFAOYSA-N
XLogP3.72
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4184353) is 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is HGDVHUUCXBHEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S2/c1-33-23(32)16-4-2-3-5-17(16)25-19(28)13-35-24-26-18-10-11-34-20(18)21(29)27(24)12-14-6-8-15(9-7-14)22(30)31/h2-11H,12-13H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 509.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4184353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).