N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide

C14H13NOS — CID 103578886

IUPACN-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide
SMILESC#CC(CC)NC(=O)c1csc2ccccc12
InChIInChI=1S/C14H13NOS/c1-3-10(4-2)15-14(16)12-9-17-13-8-6-5-7-11(12)13/h1,5-10H,4H2,2H3,(H,15,16)
InChIKeyKIIOXBYZBWHLSW-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.04
Rot. Bonds3

About N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide

N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide (PubChem CID 103578886) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide
PubChem CID103578886
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC NameN-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide
SMILESC#CC(CC)NC(=O)c1csc2ccccc12
InChIInChI=1S/C14H13NOS/c1-3-10(4-2)15-14(16)12-9-17-13-8-6-5-7-11(12)13/h1,5-10H,4H2,2H3,(H,15,16)
InChIKeyKIIOXBYZBWHLSW-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.04
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-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350
2-bromo-N-pent-1-yn-3-ylbenzamide
CID 103579076
N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729
N-(1-benzothiophen-3-ylmethyl)pent-1-yn-3-amine
CID 106224711
(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
CID 55012835
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-(2,2-diethoxyethyl)-1-benzothiophene-3-carboxamide
CID 112723140
N-[(1S)-1-pyridin-2-ylethyl]-1-benzothiophene-3-carboxamide
CID 25343199
N-pent-1-yn-3-ylthiophene-3-carboxamide
CID 103579364
2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide
CID 106223380

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide (CID 103578886) is N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide is C#CC(CC)NC(=O)c1csc2ccccc12.
What is the InChIKey of N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide?
The InChIKey is KIIOXBYZBWHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-3-10(4-2)15-14(16)12-9-17-13-8-6-5-7-11(12)13/h1,5-10H,4H2,2H3,(H,15,16).
What are the key properties of N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide?
N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide has a molecular weight of 243.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 103578886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).