(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

C18H16ClNO2S — CID 43018641

IUPAC(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCCC2c2cccs2)oc2ccc(Cl)cc12
InChIInChI=1S/C18H16ClNO2S/c1-11-13-10-12(19)6-7-15(13)22-17(11)18(21)20-8-2-4-14(20)16-5-3-9-23-16/h3,5-7,9-10,14H,2,4,8H2,1H3
InChIKeyRDOREAMOQCKUGA-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.43
Rot. Bonds2

About (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (PubChem CID 43018641) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
PubChem CID43018641
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCCC2c2cccs2)oc2ccc(Cl)cc12
InChIInChI=1S/C18H16ClNO2S/c1-11-13-10-12(19)6-7-15(13)22-17(11)18(21)20-8-2-4-14(20)16-5-3-9-23-16/h3,5-7,9-10,14H,2,4,8H2,1H3
InChIKeyRDOREAMOQCKUGA-UHFFFAOYSA-N
XLogP5.43
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-3-methyl-1-benzofuran-2-yl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 16577039
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
(5-chlorofuran-2-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30545695
(5-bromo-2-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43004671
ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
CID 20895707
5-chloro-3-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35573380
(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029859
(2-chlorofuran-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 106686175
(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035571
(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500015
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 124689111

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (CID 43018641) is (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is Cc1c(C(=O)N2CCCC2c2cccs2)oc2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is RDOREAMOQCKUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-11-13-10-12(19)6-7-15(13)22-17(11)18(21)20-8-2-4-14(20)16-5-3-9-23-16/h3,5-7,9-10,14H,2,4,8H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 345.85 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 43018641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).