N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C17H15NO2S — CID 66394215

IUPACN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCc1cc(C#CCO)cs1)C1Cc2ccccc21
InChIInChI=1S/C17H15NO2S/c19-7-3-4-12-8-14(21-11-12)10-18-17(20)16-9-13-5-1-2-6-15(13)16/h1-2,5-6,8,11,16,19H,7,9-10H2,(H,18,20)
InChIKeyBBUTTXSZUWLOLB-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.05
Rot. Bonds3

About N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66394215) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66394215
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCc1cc(C#CCO)cs1)C1Cc2ccccc21
InChIInChI=1S/C17H15NO2S/c19-7-3-4-12-8-14(21-11-12)10-18-17(20)16-9-13-5-1-2-6-15(13)16/h1-2,5-6,8,11,16,19H,7,9-10H2,(H,18,20)
InChIKeyBBUTTXSZUWLOLB-UHFFFAOYSA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 102821041
N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64891483
4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide
CID 107672392
(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99936822
2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 81454874
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475803
N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64866155
N-[[3-(aminomethyl)phenyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394329
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
3-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-4-carboxamide
CID 81442463
2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963926

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66394215) is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(NCc1cc(C#CCO)cs1)C1Cc2ccccc21.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is BBUTTXSZUWLOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-7-3-4-12-8-14(21-11-12)10-18-17(20)16-9-13-5-1-2-6-15(13)16/h1-2,5-6,8,11,16,19H,7,9-10H2,(H,18,20).
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66394215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).