2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C28H35N3O8S — CID 122169693

IUPAC2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)NC3CCS(=O)(=O)C3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C28H35N3O8S/c1-15(28(34)31-18-10-11-40(35,36)14-18)29-22-9-7-19-20(13-23(22)33)21(30-16(2)32)8-6-17-12-24(37-3)26(38-4)27(39-5)25(17)19/h7,9,12-13,15,18,21H,6,8,10-11,14H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyIGDRBOZJSYPRRZ-UHFFFAOYSA-N
MW573.67 g/mol
LogP1.97
Rot. Bonds8

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 122169693) has the molecular formula C28H35N3O8S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID122169693
Molecular FormulaC28H35N3O8S
Molecular Weight573.67 g/mol
Exact Mass573.21
IUPAC Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)NC3CCS(=O)(=O)C3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C28H35N3O8S/c1-15(28(34)31-18-10-11-40(35,36)14-18)29-22-9-7-19-20(13-23(22)33)21(30-16(2)32)8-6-17-12-24(37-3)26(38-4)27(39-5)25(17)19/h7,9,12-13,15,18,21H,6,8,10-11,14H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyIGDRBOZJSYPRRZ-UHFFFAOYSA-N
XLogP1.97
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide with MolForge

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Related Compounds

2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]amino]acetic acid
CID 110206806
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-prop-2-enylpropanamide
CID 163083283
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide
CID 124861298
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cycloheptyl-3-methylbutanamide
CID 124863270
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide
CID 163087909
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 75492045
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124862628
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
CID 75492454
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 75491811
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 75492564
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 122169693) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)NC3CCS(=O)(=O)C3)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is IGDRBOZJSYPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O8S/c1-15(28(34)31-18-10-11-40(35,36)14-18)29-22-9-7-19-20(13-23(22)33)21(30-16(2)32)8-6-17-12-24(37-3)26(38-4)27(39-5)25(17)19/h7,9,12-13,15,18,21H,6,8,10-11,14H2,1-5H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 573.67 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 122169693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).