1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C24H23N3O2S — CID 15342485

IUPAC1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)NCc3cccs3)n(C)c(=O)c2cc1C
InChIInChI=1S/C24H23N3O2S/c1-15-12-19-20(13-16(15)2)23(28)27(3)22(21(19)17-8-5-4-6-9-17)26-24(29)25-14-18-10-7-11-30-18/h4-13H,14H2,1-3H3,(H2,25,26,29)
InChIKeyOBTIBVHVJPSDTP-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.21
Rot. Bonds4

About 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 15342485) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID15342485
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)NCc3cccs3)n(C)c(=O)c2cc1C
InChIInChI=1S/C24H23N3O2S/c1-15-12-19-20(13-16(15)2)23(28)27(3)22(21(19)17-8-5-4-6-9-17)26-24(29)25-14-18-10-7-11-30-18/h4-13H,14H2,1-3H3,(H2,25,26,29)
InChIKeyOBTIBVHVJPSDTP-UHFFFAOYSA-N
XLogP5.21
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
CID 15342486
2,6,7-trimethyl-1-oxo-4-phenyl-N-(2-phenylethyl)isoquinoline-3-carboxamide
CID 21463261
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 5110121
2-(3,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2675121
1-(3-methyl-2-pyridinyl)-3-(thiophen-2-ylmethyl)urea
CID 47236047
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 51082037
1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 71795363
1-(2,6-diethylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 47195993
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 40518719
1-(2-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)urea
CID 47041181
2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3580913
1-[1-(2-methoxyethyl)indol-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 18582459

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 15342485) is 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc2c(-c3ccccc3)c(NC(=O)NCc3cccs3)n(C)c(=O)c2cc1C.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is OBTIBVHVJPSDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-12-19-20(13-16(15)2)23(28)27(3)22(21(19)17-8-5-4-6-9-17)26-24(29)25-14-18-10-7-11-30-18/h4-13H,14H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 417.53 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 15342485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).