N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C25H29ClN2O8S — CID 50943622

IUPACN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)N1CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C25H29ClN2O8S/c1-33-19-8-6-14-16(13-18(19)29)17(27-25(30)28-9-11-37(31,32)12-10-28)7-5-15-20(14)22(34-2)24(36-4)23(35-3)21(15)26/h6,8,13,17H,5,7,9-12H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyQVHMMFGASHAKDP-KRWDZBQOSA-N
MW553.03 g/mol
LogP2.83
Rot. Bonds5

About N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 50943622) has the molecular formula C25H29ClN2O8S and a molecular weight of 553.03 g/mol. Its IUPAC name is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID50943622
Molecular FormulaC25H29ClN2O8S
Molecular Weight553.03 g/mol
Exact Mass552.13
IUPAC NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)N1CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C25H29ClN2O8S/c1-33-19-8-6-14-16(13-18(19)29)17(27-25(30)28-9-11-37(31,32)12-10-28)7-5-15-20(14)22(34-2)24(36-4)23(35-3)21(15)26/h6,8,13,17H,5,7,9-12H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyQVHMMFGASHAKDP-KRWDZBQOSA-N
XLogP2.83
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.03
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide with MolForge

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Related Compounds

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide
CID 50943010
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
CID 50943703
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclohexanecarboxamide
CID 90665426
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2,4,6-trimethylbenzamide
CID 50943237
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-methoxybenzamide
CID 90665433
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
CID 50943788
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide
CID 50943084
N-[(7S)-4-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 53248963
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 50943315
3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 162673230

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 50943622) is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)N1CCS(=O)(=O)CC1)CC2.
What is the InChIKey of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is QVHMMFGASHAKDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29ClN2O8S/c1-33-19-8-6-14-16(13-18(19)29)17(27-25(30)28-9-11-37(31,32)12-10-28)7-5-15-20(14)22(34-2)24(36-4)23(35-3)21(15)26/h6,8,13,17H,5,7,9-12H2,1-4H3,(H,27,30)/t17-/m0/s1.
What are the key properties of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 553.03 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 50943622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).