1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea

C30H31N5O3S — CID 11800628

IUPAC1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4sccc4c3)CCc3ccccc32)c1
InChIInChI=1S/C30H31N5O3S/c1-19(2)31-29(37)32-23-8-5-6-20(16-23)18-35-26-9-4-3-7-21(26)10-12-25(28(35)36)34-30(38)33-24-11-13-27-22(17-24)14-15-39-27/h3-9,11,13-17,19,25H,10,12,18H2,1-2H3,(H2,31,32,37)(H2,33,34,38)
InChIKeyWJAUAONXNXCHBS-UHFFFAOYSA-N
MW541.68 g/mol
LogP6.10
Rot. Bonds6

About 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea

1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (PubChem CID 11800628) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
PubChem CID11800628
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4sccc4c3)CCc3ccccc32)c1
InChIInChI=1S/C30H31N5O3S/c1-19(2)31-29(37)32-23-8-5-6-20(16-23)18-35-26-9-4-3-7-21(26)10-12-25(28(35)36)34-30(38)33-24-11-13-27-22(17-24)14-15-39-27/h3-9,11,13-17,19,25H,10,12,18H2,1-2H3,(H2,31,32,37)(H2,33,34,38)
InChIKeyWJAUAONXNXCHBS-UHFFFAOYSA-N
XLogP6.10
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (CID 11800628) is 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4sccc4c3)CCc3ccccc32)c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The InChIKey is WJAUAONXNXCHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-19(2)31-29(37)32-23-8-5-6-20(16-23)18-35-26-9-4-3-7-21(26)10-12-25(28(35)36)34-30(38)33-24-11-13-27-22(17-24)14-15-39-27/h3-9,11,13-17,19,25H,10,12,18H2,1-2H3,(H2,31,32,37)(H2,33,34,38).
What are the key properties of 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea has a molecular weight of 541.68 g/mol, XLogP of 6.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea is sourced from PubChem (CID 11800628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).