1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

C19H26N4O3S2 — CID 86880483

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCN(C)C(CNC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1cccs1
InChIInChI=1S/C19H26N4O3S2/c1-22(2)17(18-8-5-11-27-18)12-20-19(24)21-16-7-4-6-14-13-23(28(3,25)26)10-9-15(14)16/h4-8,11,17H,9-10,12-13H2,1-3H3,(H2,20,21,24)
InChIKeyYROOELDUOVAXBR-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.49
Rot. Bonds6

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (PubChem CID 86880483) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
PubChem CID86880483
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCN(C)C(CNC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1cccs1
InChIInChI=1S/C19H26N4O3S2/c1-22(2)17(18-8-5-11-27-18)12-20-19(24)21-16-7-4-6-14-13-23(28(3,25)26)10-9-15(14)16/h4-8,11,17H,9-10,12-13H2,1-3H3,(H2,20,21,24)
InChIKeyYROOELDUOVAXBR-UHFFFAOYSA-N
XLogP2.49
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea with MolForge

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Related Compounds

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880469
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880478
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791
1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880487
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86880491
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 18588947
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 51945229
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(methanesulfonamido)benzamide
CID 51647882
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 2709531
1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 78838929

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (CID 86880483) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is CN(C)C(CNC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1cccs1.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The InChIKey is YROOELDUOVAXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-22(2)17(18-8-5-11-27-18)12-20-19(24)21-16-7-4-6-14-13-23(28(3,25)26)10-9-15(14)16/h4-8,11,17H,9-10,12-13H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea has a molecular weight of 422.58 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is sourced from PubChem (CID 86880483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).