methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

C15H12N2O3S2 — CID 7575485

IUPACmethyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c1-20-11(18)8-22-15-16-13(19)12-10(7-21-14(12)17-15)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,16,17,19)
InChIKeyXXDBBANPNPNEGT-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 7575485) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID7575485
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Namemethyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c1-20-11(18)8-22-15-16-13(19)12-10(7-21-14(12)17-15)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,16,17,19)
InChIKeyXXDBBANPNPNEGT-UHFFFAOYSA-N
XLogP2.92
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7246640
N-(2-chloro-3-pyridinyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2100463
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2469190
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 7575485) is methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is XXDBBANPNPNEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-20-11(18)8-22-15-16-13(19)12-10(7-21-14(12)17-15)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,16,17,19).
What are the key properties of methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 332.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 7575485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).