1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one

C21H26N2O3S2 — CID 18096105

IUPAC1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H26N2O3S2/c24-21(9-3-7-18-8-5-15-27-18)23-14-4-6-17-16-19(10-11-20(17)23)28(25,26)22-12-1-2-13-22/h5,8,10-11,15-16H,1-4,6-7,9,12-14H2
InChIKeyVINGAKIZAQYVSX-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.83
Rot. Bonds6

About 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one

1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one (PubChem CID 18096105) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
PubChem CID18096105
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H26N2O3S2/c24-21(9-3-7-18-8-5-15-27-18)23-14-4-6-17-16-19(10-11-20(17)23)28(25,26)22-12-1-2-13-22/h5,8,10-11,15-16H,1-4,6-7,9,12-14H2
InChIKeyVINGAKIZAQYVSX-UHFFFAOYSA-N
XLogP3.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 134030094
4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 34803748
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 34410005
N-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butyl]benzamide
CID 55433799
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 134047998
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 8622747
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 134030103
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526023
2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18124354
N-methyl-N-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]thiophene-2-carboxamide
CID 55607363
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one (CID 18096105) is 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is VINGAKIZAQYVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c24-21(9-3-7-18-8-5-15-27-18)23-14-4-6-17-16-19(10-11-20(17)23)28(25,26)22-12-1-2-13-22/h5,8,10-11,15-16H,1-4,6-7,9,12-14H2.
What are the key properties of 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one?
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 418.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 18096105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).