N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide

C24H29NO2S — CID 88703998

IUPACN-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
SMILESCC1=C(C=C/C(C)=C/c2cc3ccc(C(=O)NCO)cc3s2)C(C)(C)CCC1
InChIInChI=1S/C24H29NO2S/c1-16(7-10-21-17(2)6-5-11-24(21,3)4)12-20-13-18-8-9-19(14-22(18)28-20)23(27)25-15-26/h7-10,12-14,26H,5-6,11,15H2,1-4H3,(H,25,27)/b10-7?,16-12+
InChIKeyFDTHWWZDHYQNOL-WZXFQZDVSA-N
MW395.57 g/mol
LogP6.07
Rot. Bonds5

About N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide

N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (PubChem CID 88703998) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
PubChem CID88703998
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC NameN-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
SMILESCC1=C(C=C/C(C)=C/c2cc3ccc(C(=O)NCO)cc3s2)C(C)(C)CCC1
InChIInChI=1S/C24H29NO2S/c1-16(7-10-21-17(2)6-5-11-24(21,3)4)12-20-13-18-8-9-19(14-22(18)28-20)23(27)25-15-26/h7-10,12-14,26H,5-6,11,15H2,1-4H3,(H,25,27)/b10-7?,16-12+
InChIKeyFDTHWWZDHYQNOL-WZXFQZDVSA-N
XLogP6.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (CID 88703998) is N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is CC1=C(C=C/C(C)=C/c2cc3ccc(C(=O)NCO)cc3s2)C(C)(C)CCC1.
What is the InChIKey of N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
The InChIKey is FDTHWWZDHYQNOL-WZXFQZDVSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-16(7-10-21-17(2)6-5-11-24(21,3)4)12-20-13-18-8-9-19(14-22(18)28-20)23(27)25-15-26/h7-10,12-14,26H,5-6,11,15H2,1-4H3,(H,25,27)/b10-7?,16-12+.
What are the key properties of N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?
N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide has a molecular weight of 395.57 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 88703998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).