[2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate

C17H19NO2S — CID 92897085

IUPAC[2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
SMILESCC(C)=C/C=C\c1sc2ccccc2c1OC(=O)N(C)C
InChIInChI=1S/C17H19NO2S/c1-12(2)8-7-11-15-16(20-17(19)18(3)4)13-9-5-6-10-14(13)21-15/h5-11H,1-4H3/b11-7-
InChIKeySQAJPIQVHDIOCO-XFFZJAGNSA-N
MW301.41 g/mol
LogP4.94
Rot. Bonds3

About [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate

[2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate (PubChem CID 92897085) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
PubChem CID92897085
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name[2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
SMILESCC(C)=C/C=C\c1sc2ccccc2c1OC(=O)N(C)C
InChIInChI=1S/C17H19NO2S/c1-12(2)8-7-11-15-16(20-17(19)18(3)4)13-9-5-6-10-14(13)21-15/h5-11H,1-4H3/b11-7-
InChIKeySQAJPIQVHDIOCO-XFFZJAGNSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
CID 23880200
[2-[(Z)-2-(cyclohepten-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
CID 92902015
2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
CID 131721647
[4-(dimethylcarbamoyloxy)-2,3-dimethoxynaphthalen-1-yl] N,N-dimethylcarbamate
CID 14302870
[2-[[methyl(phenyl)hydrazinylidene]methyl]-1-benzothiophen-3-yl] 3-bromobenzoate
CID 3813807
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 170872982
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
4-methylpenta-1,3-dienylbenzene
CID 3614395
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
[2,6-bis(prop-2-enyl)phenyl] N,N-dimethylcarbamate
CID 518063

Frequently Asked Questions

What is the IUPAC name of [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate (CID 92897085) is [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate is CC(C)=C/C=C\c1sc2ccccc2c1OC(=O)N(C)C.
What is the InChIKey of [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
The InChIKey is SQAJPIQVHDIOCO-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(2)8-7-11-15-16(20-17(19)18(3)4)13-9-5-6-10-14(13)21-15/h5-11H,1-4H3/b11-7-.
What are the key properties of [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
[2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate has a molecular weight of 301.41 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z)-4-methylpenta-1,3-dienyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 92897085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).