2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid

C19H19NO7S — CID 17377204

IUPAC2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1c(NC(=O)COCC(=O)O)sc2c1-c1ccc(OC)cc1CC2
InChIInChI=1S/C19H19NO7S/c1-25-11-4-5-12-10(7-11)3-6-13-16(12)17(19(24)26-2)18(28-13)20-14(21)8-27-9-15(22)23/h4-5,7H,3,6,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBYDQPOFZUKGXPN-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.35
Rot. Bonds7

About 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid

2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid (PubChem CID 17377204) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid
PubChem CID17377204
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1c(NC(=O)COCC(=O)O)sc2c1-c1ccc(OC)cc1CC2
InChIInChI=1S/C19H19NO7S/c1-25-11-4-5-12-10(7-11)3-6-13-16(12)17(19(24)26-2)18(28-13)20-14(21)8-27-9-15(22)23/h4-5,7H,3,6,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBYDQPOFZUKGXPN-UHFFFAOYSA-N
XLogP2.35
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 27525323
methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
CID 4633361
2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17377991
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid
CID 83234845
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16545430
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate
CID 71701806
2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860277
methyl 6-benzyl-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949996

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid (CID 17377204) is 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid is COC(=O)c1c(NC(=O)COCC(=O)O)sc2c1-c1ccc(OC)cc1CC2.
What is the InChIKey of 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid?
The InChIKey is BYDQPOFZUKGXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-25-11-4-5-12-10(7-11)3-6-13-16(12)17(19(24)26-2)18(28-13)20-14(21)8-27-9-15(22)23/h4-5,7H,3,6,8-9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid?
2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid has a molecular weight of 405.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 17377204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).