[4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate

C29H29NO7S — CID 10256627

IUPAC[4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(OC(C)=O)cc1)CC2
InChIInChI=1S/C29H29NO7S/c1-16(31)37-19-9-6-17(7-10-19)29(33)30-22-12-8-18-14-24(34-2)27(35-3)28(36-4)26(18)20-11-13-25(38-5)23(32)15-21(20)22/h6-7,9-11,13-15,22H,8,12H2,1-5H3,(H,30,33)/t22-/m0/s1
InChIKeySGYHIXFRQZKXIO-QFIPXVFZSA-N
MW535.62 g/mol
LogP4.80
Rot. Bonds7

About [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate

[4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate (PubChem CID 10256627) has the molecular formula C29H29NO7S and a molecular weight of 535.62 g/mol. Its IUPAC name is [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate
PubChem CID10256627
Molecular FormulaC29H29NO7S
Molecular Weight535.62 g/mol
Exact Mass535.17
IUPAC Name[4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(OC(C)=O)cc1)CC2
InChIInChI=1S/C29H29NO7S/c1-16(31)37-19-9-6-17(7-10-19)29(33)30-22-12-8-18-14-24(34-2)27(35-3)28(36-4)26(18)20-11-13-25(38-5)23(32)15-21(20)22/h6-7,9-11,13-15,22H,8,12H2,1-5H3,(H,30,33)/t22-/m0/s1
InChIKeySGYHIXFRQZKXIO-QFIPXVFZSA-N
XLogP4.80
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate with MolForge

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Related Compounds

Thiocolchicine
CID 17648
Allocolchicin
CID 347381
Thiocolchicine.
CID 546854
Benzo(a)heptalene-7-carbamic acid, 5,6,7,9-tetrahydro-10-(methylthio)-9-oxo-1,2,3-trimethoxy-, vinyl ester
CID 57163
Colchicine, N-deacetyl-N-benzoyl-
CID 46151
[3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 45272525
N-Benzoyldeacetylthiocolchicine
CID 339411
Colchicine, N-benzoyl-N-deacetyl-10-thio-
CID 44566
N-(3,4,5-Trimethoxybenzoyl)deacetylcolchicine
CID 84075
methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
CID 162645256
3,4,5-triethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2915951
4-(Phenylcarbonylamino)thiolan-3-yl 3,4,5-trimethoxybenzoate
CID 3157333

Frequently Asked Questions

What is the IUPAC name of [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate (CID 10256627) is [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(OC(C)=O)cc1)CC2.
What is the InChIKey of [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate?
The InChIKey is SGYHIXFRQZKXIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29NO7S/c1-16(31)37-19-9-6-17(7-10-19)29(33)30-22-12-8-18-14-24(34-2)27(35-3)28(36-4)26(18)20-11-13-25(38-5)23(32)15-21(20)22/h6-7,9-11,13-15,22H,8,12H2,1-5H3,(H,30,33)/t22-/m0/s1.
What are the key properties of [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate?
[4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate has a molecular weight of 535.62 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 10256627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).