N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide

C12H11NOS — CID 78993620

IUPACN-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESC#CCNC(=O)C1CSc2ccccc21
InChIInChI=1S/C12H11NOS/c1-2-7-13-12(14)10-8-15-11-6-4-3-5-9(10)11/h1,3-6,10H,7-8H2,(H,13,14)
InChIKeyYFMHNPULRYCZMQ-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.63
Rot. Bonds2

About N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide

N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 78993620) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID78993620
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC NameN-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESC#CCNC(=O)C1CSc2ccccc21
InChIInChI=1S/C12H11NOS/c1-2-7-13-12(14)10-8-15-11-6-4-3-5-9(10)11/h1,3-6,10H,7-8H2,(H,13,14)
InChIKeyYFMHNPULRYCZMQ-UHFFFAOYSA-N
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate
CID 103492810
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993513

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 78993620) is N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide is C#CCNC(=O)C1CSc2ccccc21.
What is the InChIKey of N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is YFMHNPULRYCZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-2-7-13-12(14)10-8-15-11-6-4-3-5-9(10)11/h1,3-6,10H,7-8H2,(H,13,14).
What are the key properties of N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 217.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 78993620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).