(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

C16H18N2O2S — CID 78984399

IUPAC(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(N)cc(C(=O)N2CCCC2c2cccs2)c1
InChIInChI=1S/C16H18N2O2S/c1-20-13-9-11(8-12(17)10-13)16(19)18-6-2-4-14(18)15-5-3-7-21-15/h3,5,7-10,14H,2,4,6,17H2,1H3
InChIKeyXGGPOZXQVXONPA-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.32
Rot. Bonds3

About (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (PubChem CID 78984399) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
PubChem CID78984399
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(N)cc(C(=O)N2CCCC2c2cccs2)c1
InChIInChI=1S/C16H18N2O2S/c1-20-13-9-11(8-12(17)10-13)16(19)18-6-2-4-14(18)15-5-3-7-21-15/h3,5,7-10,14H,2,4,6,17H2,1H3
InChIKeyXGGPOZXQVXONPA-UHFFFAOYSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-methoxyphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 81093488
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(4-amino-1H-pyrrol-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 61115824
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
2-[2-chloro-6-methoxy-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenoxy]acetamide
CID 43045600
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
2,3-dihydro-1H-isoindol-5-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 103998485
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26003172
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 17474274
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51152883

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (CID 78984399) is (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is COc1cc(N)cc(C(=O)N2CCCC2c2cccs2)c1.
What is the InChIKey of (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is XGGPOZXQVXONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-13-9-11(8-12(17)10-13)16(19)18-6-2-4-14(18)15-5-3-7-21-15/h3,5,7-10,14H,2,4,6,17H2,1H3.
What are the key properties of (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 302.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 78984399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).