1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea

C23H27N3OS — CID 135214303

IUPAC1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
SMILESCC(Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccccc2CN1C
InChIInChI=1S/C23H27N3OS/c1-16(11-21-13-18-8-5-6-10-22(18)28-21)25-23(27)24-14-20-12-17-7-3-4-9-19(17)15-26(20)2/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyVDBCGOAZZZGPJY-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.19
Rot. Bonds5

About 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea

1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea (PubChem CID 135214303) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
PubChem CID135214303
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
SMILESCC(Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccccc2CN1C
InChIInChI=1S/C23H27N3OS/c1-16(11-21-13-18-8-5-6-10-22(18)28-21)25-23(27)24-14-20-12-17-7-3-4-9-19(17)15-26(20)2/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyVDBCGOAZZZGPJY-UHFFFAOYSA-N
XLogP4.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea (CID 135214303) is 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea is CC(Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccccc2CN1C.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea?
The InChIKey is VDBCGOAZZZGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-16(11-21-13-18-8-5-6-10-22(18)28-21)25-23(27)24-14-20-12-17-7-3-4-9-19(17)15-26(20)2/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea?
1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea has a molecular weight of 393.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea is sourced from PubChem (CID 135214303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).