[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate

C18H11ClN2O3S2 — CID 9380851

IUPAC[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
SMILESO=C(OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)c1ccsc1
InChIInChI=1S/C18H11ClN2O3S2/c19-13-4-2-1-3-11(13)12-9-26-17-15(12)16(22)20-14(21-17)7-24-18(23)10-5-6-25-8-10/h1-6,8-9H,7H2,(H,20,21,22)
InChIKeySEBWNRMWGRBAIR-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.72
Rot. Bonds4

About [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate

[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate (PubChem CID 9380851) has the molecular formula C18H11ClN2O3S2 and a molecular weight of 402.88 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
PubChem CID9380851
Molecular FormulaC18H11ClN2O3S2
Molecular Weight402.88 g/mol
Exact Mass401.99
IUPAC Name[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
SMILESO=C(OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)c1ccsc1
InChIInChI=1S/C18H11ClN2O3S2/c19-13-4-2-1-3-11(13)12-9-26-17-15(12)16(22)20-14(21-17)7-24-18(23)10-5-6-25-8-10/h1-6,8-9H,7H2,(H,20,21,22)
InChIKeySEBWNRMWGRBAIR-UHFFFAOYSA-N
XLogP4.72
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2553433
5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380882
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
CID 2105806
2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 52687055
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 29078980
[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380883

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?
The IUPAC name of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate (CID 9380851) is [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate.
What is the SMILES notation for [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?
The canonical SMILES for [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate is O=C(OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)c1ccsc1.
What is the InChIKey of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?
The InChIKey is SEBWNRMWGRBAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O3S2/c19-13-4-2-1-3-11(13)12-9-26-17-15(12)16(22)20-14(21-17)7-24-18(23)10-5-6-25-8-10/h1-6,8-9H,7H2,(H,20,21,22).
What are the key properties of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate?
[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate is sourced from PubChem (CID 9380851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).