N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C23H18N2O2S — CID 55835765

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cc3c(s2)-c2ccccc2CC3)c1
InChIInChI=1S/C23H18N2O2S/c1-2-15-6-5-8-18(12-15)25-21(26)14-24-23(27)20-13-17-11-10-16-7-3-4-9-19(16)22(17)28-20/h1,3-9,12-13H,10-11,14H2,(H,24,27)(H,25,26)
InChIKeyWZUINVYQEWJLDN-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.86
Rot. Bonds4

About N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 55835765) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID55835765
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2cc3c(s2)-c2ccccc2CC3)c1
InChIInChI=1S/C23H18N2O2S/c1-2-15-6-5-8-18(12-15)25-21(26)14-24-23(27)20-13-17-11-10-16-7-3-4-9-19(16)22(17)28-20/h1,3-9,12-13H,10-11,14H2,(H,24,27)(H,25,26)
InChIKeyWZUINVYQEWJLDN-UHFFFAOYSA-N
XLogP3.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 55835765) is N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2cc3c(s2)-c2ccccc2CC3)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is WZUINVYQEWJLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-2-15-6-5-8-18(12-15)25-21(26)14-24-23(27)20-13-17-11-10-16-7-3-4-9-19(16)22(17)28-20/h1,3-9,12-13H,10-11,14H2,(H,24,27)(H,25,26).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 55835765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).