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

C18H16ClN3OS2 — CID 1176298

IUPAC2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCCC1
InChIInChI=1S/C18H16ClN3OS2/c19-13-5-3-12(4-6-13)14-9-24-17-16(14)18(21-11-20-17)25-10-15(23)22-7-1-2-8-22/h3-6,9,11H,1-2,7-8,10H2
InChIKeyKRCGAELPSHICEX-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.73
Rot. Bonds4

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

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 1176298) has the molecular formula C18H16ClN3OS2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID1176298
Molecular FormulaC18H16ClN3OS2
Molecular Weight389.93 g/mol
Exact Mass389.04
IUPAC Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCCC1
InChIInChI=1S/C18H16ClN3OS2/c19-13-5-3-12(4-6-13)14-9-24-17-16(14)18(21-11-20-17)25-10-15(23)22-7-1-2-8-22/h3-6,9,11H,1-2,7-8,10H2
InChIKeyKRCGAELPSHICEX-UHFFFAOYSA-N
XLogP4.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
CID 2085156
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1191746
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-N-phenylacetamide
CID 1075053
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1281723
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436
(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 9267463
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1176294
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 1176298) is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCCC1.
What is the InChIKey of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is KRCGAELPSHICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS2/c19-13-5-3-12(4-6-13)14-9-24-17-16(14)18(21-11-20-17)25-10-15(23)22-7-1-2-8-22/h3-6,9,11H,1-2,7-8,10H2.
What are the key properties of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 389.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1176298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).