1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea

C23H31N3O3S — CID 3119756

IUPAC1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea
SMILESCC(C)C(O)(C(=O)NN(C(=O)Nc1csc2c1CCCC2)c1ccccc1)C(C)C
InChIInChI=1S/C23H31N3O3S/c1-15(2)23(29,16(3)4)21(27)25-26(17-10-6-5-7-11-17)22(28)24-19-14-30-20-13-9-8-12-18(19)20/h5-7,10-11,14-16,29H,8-9,12-13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyAAIRJLCHOIUYIM-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.74
Rot. Bonds5

About 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea

1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea (PubChem CID 3119756) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea
PubChem CID3119756
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea
SMILESCC(C)C(O)(C(=O)NN(C(=O)Nc1csc2c1CCCC2)c1ccccc1)C(C)C
InChIInChI=1S/C23H31N3O3S/c1-15(2)23(29,16(3)4)21(27)25-26(17-10-6-5-7-11-17)22(28)24-19-14-30-20-13-9-8-12-18(19)20/h5-7,10-11,14-16,29H,8-9,12-13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyAAIRJLCHOIUYIM-UHFFFAOYSA-N
XLogP4.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea?
The IUPAC name of 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea (CID 3119756) is 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea.
What is the SMILES notation for 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea?
The canonical SMILES for 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea is CC(C)C(O)(C(=O)NN(C(=O)Nc1csc2c1CCCC2)c1ccccc1)C(C)C.
What is the InChIKey of 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea?
The InChIKey is AAIRJLCHOIUYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-15(2)23(29,16(3)4)21(27)25-26(17-10-6-5-7-11-17)22(28)24-19-14-30-20-13-9-8-12-18(19)20/h5-7,10-11,14-16,29H,8-9,12-13H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea?
1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea has a molecular weight of 429.59 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-1-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)urea is sourced from PubChem (CID 3119756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).