2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid

C15H12N2O3S2 — CID 2414076

IUPAC2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c18-12(19)8-21-7-11-16-14(20)13-10(6-22-15(13)17-11)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19)(H,16,17,20)
InChIKeyTZHJEYKMHGLAGJ-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.97
Rot. Bonds5

About 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid

2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid (PubChem CID 2414076) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid
PubChem CID2414076
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c18-12(19)8-21-7-11-16-14(20)13-10(6-22-15(13)17-11)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19)(H,16,17,20)
InChIKeyTZHJEYKMHGLAGJ-UHFFFAOYSA-N
XLogP2.97
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid with MolForge

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
Thieno(2,3-d)pyrimidin-4(3H)-one, 3-amino-2-methyl-5-phenyl-
CID 206184
5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 727600
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-
CID 833735
5,6,7,8-Tetrahydro-2-phenyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 209396
2-(2-methyl-4-oxo-5-(thiophen-2-yl)-3H,4H-thieno(2,3-d)pyrimidin-3-yl)acetic acid
CID 2513473
5-Methyl-6-phenylthieno[2,3-d]pyrimidin-4(1H)-one
CID 673139
2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 2393069
2-methyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 3301641
5-(4-Isopropyl-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 703939

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid (CID 2414076) is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid?
The InChIKey is TZHJEYKMHGLAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c18-12(19)8-21-7-11-16-14(20)13-10(6-22-15(13)17-11)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19)(H,16,17,20).
What are the key properties of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid?
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid has a molecular weight of 332.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 2414076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).