2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid

C18H19NO4S — CID 120702374

IUPAC2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-23-9-8-14(18(21)22)19-17(20)15-10-12-7-6-11-4-2-3-5-13(11)16(12)24-15/h2-5,10,14H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBREUSVLQBUIUQU-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.73
Rot. Bonds6

About 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid

2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid (PubChem CID 120702374) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
PubChem CID120702374
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-23-9-8-14(18(21)22)19-17(20)15-10-12-7-6-11-4-2-3-5-13(11)16(12)24-15/h2-5,10,14H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBREUSVLQBUIUQU-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid with MolForge

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Related Compounds

methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
CID 119224142
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963448
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 51307884
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
N-[(2R)-1-methoxypropan-2-yl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 41187110

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid?
The IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid (CID 120702374) is 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid?
The canonical SMILES for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid is COCCC(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(=O)O.
What is the InChIKey of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid?
The InChIKey is BREUSVLQBUIUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-9-8-14(18(21)22)19-17(20)15-10-12-7-6-11-4-2-3-5-13(11)16(12)24-15/h2-5,10,14H,6-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid?
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid is sourced from PubChem (CID 120702374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).