1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

C17H20ClN3O3S2 — CID 86880478

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCC(NC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1ccc(Cl)s1
InChIInChI=1S/C17H20ClN3O3S2/c1-11(15-6-7-16(18)25-15)19-17(22)20-14-5-3-4-12-10-21(26(2,23)24)9-8-13(12)14/h3-7,11H,8-10H2,1-2H3,(H2,19,20,22)
InChIKeyGJVNOCMFVKFHFX-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.60
Rot. Bonds4

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (PubChem CID 86880478) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
PubChem CID86880478
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESCC(NC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1ccc(Cl)s1
InChIInChI=1S/C17H20ClN3O3S2/c1-11(15-6-7-16(18)25-15)19-17(22)20-14-5-3-4-12-10-21(26(2,23)24)9-8-13(12)14/h3-7,11H,8-10H2,1-2H3,(H2,19,20,22)
InChIKeyGJVNOCMFVKFHFX-UHFFFAOYSA-N
XLogP3.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880487
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880483
2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
CID 86878392
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880469
1-(3-chlorophenyl)-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17181664
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 47040820
3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
CID 57493289
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (CID 86880478) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is CC(NC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1ccc(Cl)s1.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The InChIKey is GJVNOCMFVKFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-11(15-6-7-16(18)25-15)19-17(22)20-14-5-3-4-12-10-21(26(2,23)24)9-8-13(12)14/h3-7,11H,8-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea has a molecular weight of 413.95 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is sourced from PubChem (CID 86880478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).