(4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone

C19H16BrNOS — CID 15435111

IUPAC(4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1c(N2CCCC2)sc2ccccc12
InChIInChI=1S/C19H16BrNOS/c20-14-9-7-13(8-10-14)18(22)17-15-5-1-2-6-16(15)23-19(17)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2
InChIKeyXNXCJPVOVHTYKK-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.49
Rot. Bonds3

About (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone

(4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone (PubChem CID 15435111) has the molecular formula C19H16BrNOS and a molecular weight of 386.31 g/mol. Its IUPAC name is (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
PubChem CID15435111
Molecular FormulaC19H16BrNOS
Molecular Weight386.31 g/mol
Exact Mass385.01
IUPAC Name(4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1c(N2CCCC2)sc2ccccc12
InChIInChI=1S/C19H16BrNOS/c20-14-9-7-13(8-10-14)18(22)17-15-5-1-2-6-16(15)23-19(17)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2
InChIKeyXNXCJPVOVHTYKK-UHFFFAOYSA-N
XLogP5.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-butylbenzenesulfonamide
CID 57920352
N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide
CID 66906554
N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 66907680
N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 57920588
1-[2-[(3,4-Difluorophenyl)methyl-methylamino]-1-benzothiophen-3-yl]ethanone
CID 68192186
[2-(Dimethylamino)-6-methyl-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 20673337
[2-(Dimethylamino)-6-methyl-1-benzothiophen-3-yl]-(4-methylphenyl)methanone
CID 21336623
(4-Bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone
CID 22949486
(4-Bromophenyl)-[5-(dimethylamino)-4-phenylthiophen-2-yl]methanone
CID 46233848
[4-(4-Bromophenyl)-5-(dimethylamino)thiophen-2-yl]-phenylmethanone
CID 46233850
(4-Bromophenyl)-[4-(4-bromophenyl)-5-(dimethylamino)thiophen-2-yl]methanone
CID 46234019
[4-(4-Bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone
CID 46234021

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
The IUPAC name of (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone (CID 15435111) is (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone is O=C(c1ccc(Br)cc1)c1c(N2CCCC2)sc2ccccc12.
What is the InChIKey of (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
The InChIKey is XNXCJPVOVHTYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNOS/c20-14-9-7-13(8-10-14)18(22)17-15-5-1-2-6-16(15)23-19(17)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2.
What are the key properties of (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
(4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone has a molecular weight of 386.31 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 15435111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).