N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide

C14H19NOS — CID 130239785

IUPACN-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide
SMILESC=C(C)c1c(NC=O)sc2c1CC(C)(C)CC2
InChIInChI=1S/C14H19NOS/c1-9(2)12-10-7-14(3,4)6-5-11(10)17-13(12)15-8-16/h8H,1,5-7H2,2-4H3,(H,15,16)
InChIKeyJDJSWKFSMINGJH-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.86
Rot. Bonds3

About N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide

N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide (PubChem CID 130239785) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide
PubChem CID130239785
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide
SMILESC=C(C)c1c(NC=O)sc2c1CC(C)(C)CC2
InChIInChI=1S/C14H19NOS/c1-9(2)12-10-7-14(3,4)6-5-11(10)17-13(12)15-8-16/h8H,1,5-7H2,2-4H3,(H,15,16)
InChIKeyJDJSWKFSMINGJH-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240126
1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239519
5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene
CID 130240498
2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146284583
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine
CID 153377066
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240656
5,5-dimethyl-2-(methylamino)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[(sulfanylamino)methyl]quinoline-3-carbaldehyde
CID 145031389
3-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)-4-(5-sulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)benzonitrile
CID 130239535
1-(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenol
CID 130239610
1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240773

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide?
The IUPAC name of N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide (CID 130239785) is N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide.
What is the SMILES notation for N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide?
The canonical SMILES for N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide is C=C(C)c1c(NC=O)sc2c1CC(C)(C)CC2.
What is the InChIKey of N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide?
The InChIKey is JDJSWKFSMINGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-9(2)12-10-7-14(3,4)6-5-11(10)17-13(12)15-8-16/h8H,1,5-7H2,2-4H3,(H,15,16).
What are the key properties of N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide?
N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide has a molecular weight of 249.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide is sourced from PubChem (CID 130239785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).