3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

C15H18ClN3OS — CID 97254776

IUPAC3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCn1ccnc1[C@H]1CCCN1C(=O)CCc1ccc(Cl)s1
InChIInChI=1S/C15H18ClN3OS/c1-18-10-8-17-15(18)12-3-2-9-19(12)14(20)7-5-11-4-6-13(16)21-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3/t12-/m1/s1
InChIKeyQDFSKVXVGQSPIK-GFCCVEGCSA-N
MW323.85 g/mol
LogP3.43
Rot. Bonds4

About 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 97254776) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID97254776
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCn1ccnc1[C@H]1CCCN1C(=O)CCc1ccc(Cl)s1
InChIInChI=1S/C15H18ClN3OS/c1-18-10-8-17-15(18)12-3-2-9-19(12)14(20)7-5-11-4-6-13(16)21-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3/t12-/m1/s1
InChIKeyQDFSKVXVGQSPIK-GFCCVEGCSA-N
XLogP3.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42197638
(2R)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 75499802
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(5-chlorothiophen-2-yl)propan-1-one;hydrochloride
CID 119435553
2-(5-chlorothiophen-2-yl)-1-[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]ethanone
CID 124873723
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide;hydrochloride
CID 120870243
3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120877447
[(5R)-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 125170050
[2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 75398360
(5R)-5-[3-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 42479662
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
3-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878055
1-[(2R)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 124962035

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 97254776) is 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is Cn1ccnc1[C@H]1CCCN1C(=O)CCc1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is QDFSKVXVGQSPIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-18-10-8-17-15(18)12-3-2-9-19(12)14(20)7-5-11-4-6-13(16)21-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3/t12-/m1/s1.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 323.85 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-[(2R)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97254776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).