3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide

C18H21N3O3S2 — CID 126775559

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide
SMILESO=C(NC1CCNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O3S2/c22-18(20-15-5-8-19-11-15)17-16(7-10-25-17)26(23,24)21-9-6-13-3-1-2-4-14(13)12-21/h1-4,7,10,15,19H,5-6,8-9,11-12H2,(H,20,22)
InChIKeySUUPOFMVSYXPCM-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.59
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide (PubChem CID 126775559) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide
PubChem CID126775559
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide
SMILESO=C(NC1CCNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O3S2/c22-18(20-15-5-8-19-11-15)17-16(7-10-25-17)26(23,24)21-9-6-13-3-1-2-4-14(13)12-21/h1-4,7,10,15,19H,5-6,8-9,11-12H2,(H,20,22)
InChIKeySUUPOFMVSYXPCM-UHFFFAOYSA-N
XLogP1.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 51297984
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119177536
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502755
3-morpholin-4-ylsulfonyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 119386595
N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide
CID 55489045
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30664840
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 39897883
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
CID 36625080
3-(difluoromethylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 119450494
cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
CID 55566820
N-pyrrolidin-3-yl-3-(thiophen-2-ylmethylsulfamoyl)thiophene-2-carboxamide;hydrochloride
CID 119451091

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide (CID 126775559) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide is O=C(NC1CCNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide?
The InChIKey is SUUPOFMVSYXPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c22-18(20-15-5-8-19-11-15)17-16(7-10-25-17)26(23,24)21-9-6-13-3-1-2-4-14(13)12-21/h1-4,7,10,15,19H,5-6,8-9,11-12H2,(H,20,22).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 126775559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).