[4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone

C18H20N2O2S — CID 96527837

IUPAC[4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
SMILESCSC[C@H]1CCN(C(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C1
InChIInChI=1S/C18H20N2O2S/c1-23-12-13-7-9-20(11-13)18(22)15-4-2-14(3-5-15)17(21)16-6-8-19-10-16/h2-6,8,10,13,19H,7,9,11-12H2,1H3/t13-/m0/s1
InChIKeyIKKYRBKNPFQZGD-ZDUSSCGKSA-N
MW328.44 g/mol
LogP3.07
Rot. Bonds5

About [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone

[4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone (PubChem CID 96527837) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
PubChem CID96527837
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name[4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
SMILESCSC[C@H]1CCN(C(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C1
InChIInChI=1S/C18H20N2O2S/c1-23-12-13-7-9-20(11-13)18(22)15-4-2-14(3-5-15)17(21)16-6-8-19-10-16/h2-6,8,10,13,19H,7,9,11-12H2,1H3/t13-/m0/s1
InChIKeyIKKYRBKNPFQZGD-ZDUSSCGKSA-N
XLogP3.07
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
CID 71863408
[4-[3-(ethoxymethyl)piperidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
CID 71979424
[4-[4-(methylamino)piperidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride
CID 119564155
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 125146017
(3-hydroxypiperidin-1-yl)-(1H-pyrrol-3-yl)methanone
CID 115276942
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxylic acid
CID 82472992
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129487614
3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 103337557

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone (CID 96527837) is [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone is CSC[C@H]1CCN(C(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C1.
What is the InChIKey of [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is IKKYRBKNPFQZGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-23-12-13-7-9-20(11-13)18(22)15-4-2-14(3-5-15)17(21)16-6-8-19-10-16/h2-6,8,10,13,19H,7,9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
[4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 328.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 96527837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).