N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C17H18N2O3S — CID 124739627

IUPACN-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCNC(=O)[C@@H](O)CNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C17H18N2O3S/c1-18-16(21)13(20)9-19-17(22)14-8-11-7-6-10-4-2-3-5-12(10)15(11)23-14/h2-5,8,13,20H,6-7,9H2,1H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyTVRHBFUAIFWZHZ-ZDUSSCGKSA-N
MW330.41 g/mol
LogP1.35
Rot. Bonds4

About N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 124739627) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID124739627
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCNC(=O)[C@@H](O)CNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C17H18N2O3S/c1-18-16(21)13(20)9-19-17(22)14-8-11-7-6-10-4-2-3-5-12(10)15(11)23-14/h2-5,8,13,20H,6-7,9H2,1H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyTVRHBFUAIFWZHZ-ZDUSSCGKSA-N
XLogP1.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide with MolForge

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Related Compounds

N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 27740832
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 24560180
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
N-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9467826
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 124739627) is N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CNC(=O)[C@@H](O)CNC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is TVRHBFUAIFWZHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-18-16(21)13(20)9-19-17(22)14-8-11-7-6-10-4-2-3-5-12(10)15(11)23-14/h2-5,8,13,20H,6-7,9H2,1H3,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 124739627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).