(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone

C20H21NO3S — CID 86952966

IUPAC(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2c(c1)OCC(C(=O)N1CCCC1c1ccc(C)s1)=C2
InChIInChI=1S/C20H21NO3S/c1-13-5-8-19(25-13)17-4-3-9-21(17)20(22)15-10-14-6-7-16(23-2)11-18(14)24-12-15/h5-8,10-11,17H,3-4,9,12H2,1-2H3
InChIKeyXBQFJHYTBPRDBR-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.20
Rot. Bonds3

About (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone

(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 86952966) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
PubChem CID86952966
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2c(c1)OCC(C(=O)N1CCCC1c1ccc(C)s1)=C2
InChIInChI=1S/C20H21NO3S/c1-13-5-8-19(25-13)17-4-3-9-21(17)20(22)15-10-14-6-7-16(23-2)11-18(14)24-12-15/h5-8,10-11,17H,3-4,9,12H2,1-2H3
InChIKeyXBQFJHYTBPRDBR-UHFFFAOYSA-N
XLogP4.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2H-chromen-3-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 24517923
(6-chloro-2H-chromen-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 24517939
(6-methoxy-2H-chromen-3-yl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124684607
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 99698574
(6-methoxy-2H-chromen-3-yl)-[2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110252201
2H-chromen-3-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 9291396
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503231
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
2H-chromen-3-yl-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone (CID 86952966) is (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone is COc1ccc2c(c1)OCC(C(=O)N1CCCC1c1ccc(C)s1)=C2.
What is the InChIKey of (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XBQFJHYTBPRDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13-5-8-19(25-13)17-4-3-9-21(17)20(22)15-10-14-6-7-16(23-2)11-18(14)24-12-15/h5-8,10-11,17H,3-4,9,12H2,1-2H3.
What are the key properties of (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 86952966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).