[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C42H52N4O4S4 — CID 68547697

IUPAC[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1.CSc1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1
InChIInChI=1S/C21H26N2O3S2.C21H26N2OS2/c1-28(25,26)20-11-10-19(27-20)16-6-8-17(9-7-16)21(24)23-14-4-5-18(23)15-22-12-2-3-13-22;1-25-20-11-10-19(26-20)16-6-8-17(9-7-16)21(24)23-14-4-5-18(23)15-22-12-2-3-13-22/h6-11,18H,2-5,12-15H2,1H3;6-11,18H,2-5,12-15H2,1H3/t2*18-/m00/s1
InChIKeyUDJPODPXCDWJCO-LNPUJZQQSA-N
MW805.17 g/mol
LogP8.36
Rot. Bonds10

About [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 68547697) has the molecular formula C42H52N4O4S4 and a molecular weight of 805.17 g/mol. Its IUPAC name is [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID68547697
Molecular FormulaC42H52N4O4S4
Molecular Weight805.17 g/mol
Exact Mass804.29
IUPAC Name[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1.CSc1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1
InChIInChI=1S/C21H26N2O3S2.C21H26N2OS2/c1-28(25,26)20-11-10-19(27-20)16-6-8-17(9-7-16)21(24)23-14-4-5-18(23)15-22-12-2-3-13-22;1-25-20-11-10-19(26-20)16-6-8-17(9-7-16)21(24)23-14-4-5-18(23)15-22-12-2-3-13-22/h6-11,18H,2-5,12-15H2,1H3;6-11,18H,2-5,12-15H2,1H3/t2*18-/m00/s1
InChIKeyUDJPODPXCDWJCO-LNPUJZQQSA-N
XLogP8.36
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.17
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 15951200
N-[5-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]-2-pyridinyl]methanesulfonamide;dihydrochloride
CID 67373908
N-methyl-4-methylsulfonyl-N-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
CID 67178111
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
CID 68548055
(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 67180122
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965048

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 68547697) is [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1.CSc1ccc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)s1.
What is the InChIKey of [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UDJPODPXCDWJCO-LNPUJZQQSA-N. The full InChI is InChI=1S/C21H26N2O3S2.C21H26N2OS2/c1-28(25,26)20-11-10-19(27-20)16-6-8-17(9-7-16)21(24)23-14-4-5-18(23)15-22-12-2-3-13-22;1-25-20-11-10-19(26-20)16-6-8-17(9-7-16)21(24)23-14-4-5-18(23)15-22-12-2-3-13-22/h6-11,18H,2-5,12-15H2,1H3;6-11,18H,2-5,12-15H2,1H3/t2*18-/m00/s1.
What are the key properties of [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 805.17 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68547697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).