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

C25H31ClN2O5S — CID 162673230

IUPAC3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIInChI=1S/C25H31ClN2O5S/c1-7-28(8-2)25(30)27-17-11-9-15-20(14-10-12-19(34-6)18(29)13-16(14)17)22(31-3)24(33-5)23(32-4)21(15)26/h10,12-13,17H,7-9,11H2,1-6H3,(H,27,30)/t17-/m0/s1
InChIKeyZAIALAYKTNLRMS-KRWDZBQOSA-N
MW507.05 g/mol
LogP5.15
Rot. Bonds7

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

3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea (PubChem CID 162673230) has the molecular formula C25H31ClN2O5S and a molecular weight of 507.05 g/mol. Its IUPAC name is 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
PubChem CID162673230
Molecular FormulaC25H31ClN2O5S
Molecular Weight507.05 g/mol
Exact Mass506.16
IUPAC Name3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIInChI=1S/C25H31ClN2O5S/c1-7-28(8-2)25(30)27-17-11-9-15-20(14-10-12-19(34-6)18(29)13-16(14)17)22(31-3)24(33-5)23(32-4)21(15)26/h10,12-13,17H,7-9,11H2,1-6H3,(H,27,30)/t17-/m0/s1
InChIKeyZAIALAYKTNLRMS-KRWDZBQOSA-N
XLogP5.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.05
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 162666256
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
N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162662768
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]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-phenoxyacetamide
CID 50943788
methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-methoxybenzamide
CID 90665433
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 628809
[4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 58715646

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
The IUPAC name of 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) is 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21.
What is the InChIKey of 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
The InChIKey is ZAIALAYKTNLRMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31ClN2O5S/c1-7-28(8-2)25(30)27-17-11-9-15-20(14-10-12-19(34-6)18(29)13-16(14)17)22(31-3)24(33-5)23(32-4)21(15)26/h10,12-13,17H,7-9,11H2,1-6H3,(H,27,30)/t17-/m0/s1.
What are the key properties of 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea has a molecular weight of 507.05 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea is sourced from PubChem (CID 162673230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).