4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

C20H13N2O3S2- — CID 7575504

IUPAC4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H14N2O3S2/c23-17-16-15(13-4-2-1-3-5-13)11-26-18(16)22-20(21-17)27-10-12-6-8-14(9-7-12)19(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23)/p-1
InChIKeyHOGNVWVDHNSZAO-UHFFFAOYSA-M
MW393.47 g/mol
LogP3.31
Rot. Bonds5

About 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 7575504) has the molecular formula C20H13N2O3S2- and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID7575504
Molecular FormulaC20H13N2O3S2-
Molecular Weight393.47 g/mol
Exact Mass393.04
IUPAC Name4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H14N2O3S2/c23-17-16-15(13-4-2-1-3-5-13)11-26-18(16)22-20(21-17)27-10-12-6-8-14(9-7-12)19(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23)/p-1
InChIKeyHOGNVWVDHNSZAO-UHFFFAOYSA-M
XLogP3.31
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 2076209
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171575
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2076307
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 7575504) is 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is O=C([O-])c1ccc(CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is HOGNVWVDHNSZAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2O3S2/c23-17-16-15(13-4-2-1-3-5-13)11-26-18(16)22-20(21-17)27-10-12-6-8-14(9-7-12)19(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23)/p-1.
What are the key properties of 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 393.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7575504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).