2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C14H10N2O3S2 — CID 94750696

IUPAC2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C14H10N2O3S2/c17-11-10-5-6-20-12(10)16-14(15-11)21-7-8-3-1-2-4-9(8)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
InChIKeyVACCEJAQWFBRMS-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.98
Rot. Bonds4

About 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 94750696) has the molecular formula C14H10N2O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID94750696
Molecular FormulaC14H10N2O3S2
Molecular Weight318.38 g/mol
Exact Mass318.01
IUPAC Name2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C14H10N2O3S2/c17-11-10-5-6-20-12(10)16-14(15-11)21-7-8-3-1-2-4-9(8)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
InChIKeyVACCEJAQWFBRMS-UHFFFAOYSA-N
XLogP2.98
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 94750696) is 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is VACCEJAQWFBRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S2/c17-11-10-5-6-20-12(10)16-14(15-11)21-7-8-3-1-2-4-9(8)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 318.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 94750696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).