5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

C19H17ClN2O4S2 — CID 4161710

IUPAC5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccsc2c1=O
InChIInChI=1S/C19H17ClN2O4S2/c20-13-6-4-12(5-7-13)15(23)11-28-19-21-14-8-10-27-17(14)18(26)22(19)9-2-1-3-16(24)25/h4-8,10H,1-3,9,11H2,(H,24,25)
InChIKeyQIDQRCHGEQJHKF-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.34
Rot. Bonds9

About 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 4161710) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID4161710
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccsc2c1=O
InChIInChI=1S/C19H17ClN2O4S2/c20-13-6-4-12(5-7-13)15(23)11-28-19-21-14-8-10-27-17(14)18(26)22(19)9-2-1-3-16(24)25/h4-8,10H,1-3,9,11H2,(H,24,25)
InChIKeyQIDQRCHGEQJHKF-UHFFFAOYSA-N
XLogP4.34
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 4161710) is 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is O=C(O)CCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccsc2c1=O.
What is the InChIKey of 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is QIDQRCHGEQJHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c20-13-6-4-12(5-7-13)15(23)11-28-19-21-14-8-10-27-17(14)18(26)22(19)9-2-1-3-16(24)25/h4-8,10H,1-3,9,11H2,(H,24,25).
What are the key properties of 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 436.94 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 4161710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).