2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine

C16H18N2O5S2 — CID 133440475

IUPAC2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine
SMILESCOc1ccc(C2CCCN2c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S2/c1-23-12-7-5-11(6-8-12)13-4-3-9-17(13)16-14(18(19)20)10-15(24-16)25(2,21)22/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyCACLTDRRTLYQLA-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.41
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine

2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine (PubChem CID 133440475) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine
PubChem CID133440475
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine
SMILESCOc1ccc(C2CCCN2c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S2/c1-23-12-7-5-11(6-8-12)13-4-3-9-17(13)16-14(18(19)20)10-15(24-16)25(2,21)22/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyCACLTDRRTLYQLA-UHFFFAOYSA-N
XLogP3.41
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 43001051
2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 167810078
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine?
The IUPAC name of 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine (CID 133440475) is 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine is COc1ccc(C2CCCN2c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine?
The InChIKey is CACLTDRRTLYQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-23-12-7-5-11(6-8-12)13-4-3-9-17(13)16-14(18(19)20)10-15(24-16)25(2,21)22/h5-8,10,13H,3-4,9H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine?
2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine has a molecular weight of 382.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine is sourced from PubChem (CID 133440475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).