N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C21H22N2OS2 — CID 27740832

IUPACN-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCN(C)[C@@H](CNC(=O)c1cc2c(s1)-c1ccccc1CC2)c1cccs1
InChIInChI=1S/C21H22N2OS2/c1-23(2)17(18-8-5-11-25-18)13-22-21(24)19-12-15-10-9-14-6-3-4-7-16(14)20(15)26-19/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyQZKRMMJZKRCOCQ-KRWDZBQOSA-N
MW382.55 g/mol
LogP4.61
Rot. Bonds5

About N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 27740832) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID27740832
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC NameN-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCN(C)[C@@H](CNC(=O)c1cc2c(s1)-c1ccccc1CC2)c1cccs1
InChIInChI=1S/C21H22N2OS2/c1-23(2)17(18-8-5-11-25-18)13-22-21(24)19-12-15-10-9-14-6-3-4-7-16(14)20(15)26-19/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyQZKRMMJZKRCOCQ-KRWDZBQOSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 27740832) is N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CN(C)[C@@H](CNC(=O)c1cc2c(s1)-c1ccccc1CC2)c1cccs1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is QZKRMMJZKRCOCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-23(2)17(18-8-5-11-25-18)13-22-21(24)19-12-15-10-9-14-6-3-4-7-16(14)20(15)26-19/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 382.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 27740832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).