methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate

C19H21NO3S — CID 60618704

IUPACmethyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(C)C
InChIInChI=1S/C19H21NO3S/c1-11(2)16(19(22)23-3)20-18(21)15-10-13-9-8-12-6-4-5-7-14(12)17(13)24-15/h4-7,10-11,16H,8-9H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyGDKHRHLZSNFHIS-INIZCTEOSA-N
MW343.45 g/mol
LogP3.44
Rot. Bonds4

About methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate

methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate (PubChem CID 60618704) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
PubChem CID60618704
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(C)C
InChIInChI=1S/C19H21NO3S/c1-11(2)16(19(22)23-3)20-18(21)15-10-13-9-8-12-6-4-5-7-14(12)17(13)24-15/h4-7,10-11,16H,8-9H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyGDKHRHLZSNFHIS-INIZCTEOSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 42950887
N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 97262414
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 60602188
N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 124739627
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate (CID 60618704) is methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(C)C.
What is the InChIKey of methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate?
The InChIKey is GDKHRHLZSNFHIS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-11(2)16(19(22)23-3)20-18(21)15-10-13-9-8-12-6-4-5-7-14(12)17(13)24-15/h4-7,10-11,16H,8-9H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate?
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate has a molecular weight of 343.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 60618704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).