4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid

C26H34N2O5S — CID 10696305

IUPAC4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
SMILESC=C1C=C2C(=CC=C1NC(CCSC)C(=O)O)c1c(cc(OC)c(OC)c1OC)CCC2NC
InChIInChI=1S/C26H34N2O5S/c1-15-13-18-17(8-10-19(15)28-21(26(29)30)11-12-34-6)23-16(7-9-20(18)27-2)14-22(31-3)24(32-4)25(23)33-5/h8,10,13-14,20-21,27-28H,1,7,9,11-12H2,2-6H3,(H,29,30)
InChIKeyWFRLOHMMWSZXNF-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.81
Rot. Bonds10

About 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid

4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid (PubChem CID 10696305) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
PubChem CID10696305
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
SMILESC=C1C=C2C(=CC=C1NC(CCSC)C(=O)O)c1c(cc(OC)c(OC)c1OC)CCC2NC
InChIInChI=1S/C26H34N2O5S/c1-15-13-18-17(8-10-19(15)28-21(26(29)30)11-12-34-6)23-16(7-9-20(18)27-2)14-22(31-3)24(32-4)25(23)33-5/h8,10,13-14,20-21,27-28H,1,7,9,11-12H2,2-6H3,(H,29,30)
InChIKeyWFRLOHMMWSZXNF-UHFFFAOYSA-N
XLogP3.81
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 163032155
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 110207128
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 163080568
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]amino]-4-methoxy-N-methylbenzamide
CID 163098687
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 124863163
N-[3,4-dimethoxy-15-methylsulfanyl-13-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[9.6.0.02,7]heptadeca-1(17),2,4,6,11,15-hexaenyl]acetamide
CID 123307447
(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide
CID 10555557
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
CID 124862114
N-[10-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163079872
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 124863115
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 110206679

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid (CID 10696305) is 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid is C=C1C=C2C(=CC=C1NC(CCSC)C(=O)O)c1c(cc(OC)c(OC)c1OC)CCC2NC.
What is the InChIKey of 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
The InChIKey is WFRLOHMMWSZXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-15-13-18-17(8-10-19(15)28-21(26(29)30)11-12-34-6)23-16(7-9-20(18)27-2)14-22(31-3)24(32-4)25(23)33-5/h8,10,13-14,20-21,27-28H,1,7,9,11-12H2,2-6H3,(H,29,30).
What are the key properties of 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid has a molecular weight of 486.63 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid is sourced from PubChem (CID 10696305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).