2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid

C16H11N3O3S2 — CID 95915014

IUPAC2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESN#Cc1ccc(CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1
InChIInChI=1S/C16H11N3O3S2/c17-7-10-1-3-11(4-2-10)9-24-16-18-12-5-6-23-14(12)15(22)19(16)8-13(20)21/h1-6H,8-9H2,(H,20,21)
InChIKeyKWFRGNHITMQLDM-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.71
Rot. Bonds5

About 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid

2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid (PubChem CID 95915014) has the molecular formula C16H11N3O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
PubChem CID95915014
Molecular FormulaC16H11N3O3S2
Molecular Weight357.42 g/mol
Exact Mass357.02
IUPAC Name2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESN#Cc1ccc(CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1
InChIInChI=1S/C16H11N3O3S2/c17-7-10-1-3-11(4-2-10)9-24-16-18-12-5-6-23-14(12)15(22)19(16)8-13(20)21/h1-6H,8-9H2,(H,20,21)
InChIKeyKWFRGNHITMQLDM-UHFFFAOYSA-N
XLogP2.71
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 4177015
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 30803808
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 46567746
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
CID 5073265
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid (CID 95915014) is 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid is N#Cc1ccc(CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The InChIKey is KWFRGNHITMQLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S2/c17-7-10-1-3-11(4-2-10)9-24-16-18-12-5-6-23-14(12)15(22)19(16)8-13(20)21/h1-6H,8-9H2,(H,20,21).
What are the key properties of 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid has a molecular weight of 357.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 95915014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).