N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C14H14N2OS — CID 114208823

IUPACN-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESC#CCN(CC#N)C(=O)C1CCCc2sccc21
InChIInChI=1S/C14H14N2OS/c1-2-8-16(9-7-15)14(17)12-4-3-5-13-11(12)6-10-18-13/h1,6,10,12H,3-5,8-9H2
InChIKeyVGCDCVLTLCDKFR-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.15
Rot. Bonds3

About N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 114208823) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID114208823
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameN-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESC#CCN(CC#N)C(=O)C1CCCc2sccc21
InChIInChI=1S/C14H14N2OS/c1-2-8-16(9-7-15)14(17)12-4-3-5-13-11(12)6-10-18-13/h1,6,10,12H,3-5,8-9H2
InChIKeyVGCDCVLTLCDKFR-UHFFFAOYSA-N
XLogP2.15
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
CID 107434042
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 79284180
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 113476112
N-(5-hydroxypentyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107202233
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892
N-ethyl-N-(piperidin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106629361
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114314119

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 114208823) is N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is C#CCN(CC#N)C(=O)C1CCCc2sccc21.
What is the InChIKey of N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is VGCDCVLTLCDKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-2-8-16(9-7-15)14(17)12-4-3-5-13-11(12)6-10-18-13/h1,6,10,12H,3-5,8-9H2.
What are the key properties of N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 258.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 114208823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).