2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone

C21H15ClN2O2S2 — CID 3390436

IUPAC2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C21H15ClN2O2S2/c1-26-18-5-3-2-4-15(18)17(25)11-28-21-19-16(10-27-20(19)23-12-24-21)13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3
InChIKeyDUSWBIZYAQRLGN-UHFFFAOYSA-N
MW426.95 g/mol
LogP6.00
Rot. Bonds6

About 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone (PubChem CID 3390436) has the molecular formula C21H15ClN2O2S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
PubChem CID3390436
Molecular FormulaC21H15ClN2O2S2
Molecular Weight426.95 g/mol
Exact Mass426.03
IUPAC Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C21H15ClN2O2S2/c1-26-18-5-3-2-4-15(18)17(25)11-28-21-19-16(10-27-20(19)23-12-24-21)13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3
InChIKeyDUSWBIZYAQRLGN-UHFFFAOYSA-N
XLogP6.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 16541541
1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169601
N-[(2-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 26734335
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
CID 3682432
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
1-(5-methylthiophen-2-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 18209240
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
5-(4-chlorophenyl)-4-(2-methoxyphenoxy)thieno[2,3-d]pyrimidine
CID 1228156

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone (CID 3390436) is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone?
The InChIKey is DUSWBIZYAQRLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S2/c1-26-18-5-3-2-4-15(18)17(25)11-28-21-19-16(10-27-20(19)23-12-24-21)13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone?
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone has a molecular weight of 426.95 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 3390436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).