N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C27H33N3O6S — CID 163088295

IUPACN-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCSCC3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C27H33N3O6S/c1-16(31)29-20-7-5-17-13-23(34-2)26(35-3)27(36-4)25(17)18-6-8-21(22(32)14-19(18)20)28-15-24(33)30-9-11-37-12-10-30/h6,8,13-14,20H,5,7,9-12,15H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyIDEHXXKTERPXLT-UHFFFAOYSA-N
MW527.64 g/mol
LogP2.85
Rot. Bonds7

About N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 163088295) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID163088295
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC NameN-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCSCC3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C27H33N3O6S/c1-16(31)29-20-7-5-17-13-23(34-2)26(35-3)27(36-4)25(17)18-6-8-21(22(32)14-19(18)20)28-15-24(33)30-9-11-37-12-10-30/h6,8,13-14,20H,5,7,9-12,15H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyIDEHXXKTERPXLT-UHFFFAOYSA-N
XLogP2.85
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Related Compounds

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75492163
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 163091443
tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate
CID 75491008
N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491172
N-[(7S)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75492124
N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124860271
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163086716
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 99693674

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 163088295) is N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCSCC3)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is IDEHXXKTERPXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-16(31)29-20-7-5-17-13-23(34-2)26(35-3)27(36-4)25(17)18-6-8-21(22(32)14-19(18)20)28-15-24(33)30-9-11-37-12-10-30/h6,8,13-14,20H,5,7,9-12,15H2,1-4H3,(H,28,32)(H,29,31).
What are the key properties of N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 527.64 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 163088295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).