1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea

C23H28N2O4S — CID 161161841

IUPAC1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CCc2cc(OC)c(OC)c(C)c2-c2ccc(CS)c(=O)cc21
InChIInChI=1S/C23H28N2O4S/c1-5-24-23(27)25-18-9-7-14-10-20(28-3)22(29-4)13(2)21(14)16-8-6-15(12-30)19(26)11-17(16)18/h6,8,10-11,18,30H,5,7,9,12H2,1-4H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyKZTSFPBPCDAJKB-SFHVURJKSA-N
MW428.55 g/mol
LogP3.78
Rot. Bonds5

About 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea

1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea (PubChem CID 161161841) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea
PubChem CID161161841
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CCc2cc(OC)c(OC)c(C)c2-c2ccc(CS)c(=O)cc21
InChIInChI=1S/C23H28N2O4S/c1-5-24-23(27)25-18-9-7-14-10-20(28-3)22(29-4)13(2)21(14)16-8-6-15(12-30)19(26)11-17(16)18/h6,8,10-11,18,30H,5,7,9,12H2,1-4H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyKZTSFPBPCDAJKB-SFHVURJKSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]-N-[(7S)-1-methoxy-2,3-dimethyl-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide
CID 149013916
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
2-acetamido-N-(10-ethyl-3-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 157110124
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea?
The IUPAC name of 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea (CID 161161841) is 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea.
What is the SMILES notation for 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea?
The canonical SMILES for 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea is CCNC(=O)N[C@H]1CCc2cc(OC)c(OC)c(C)c2-c2ccc(CS)c(=O)cc21.
What is the InChIKey of 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea?
The InChIKey is KZTSFPBPCDAJKB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-5-24-23(27)25-18-9-7-14-10-20(28-3)22(29-4)13(2)21(14)16-8-6-15(12-30)19(26)11-17(16)18/h6,8,10-11,18,30H,5,7,9,12H2,1-4H3,(H2,24,25,27)/t18-/m0/s1.
What are the key properties of 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea?
1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea has a molecular weight of 428.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-2,3-dimethoxy-1-methyl-9-oxo-10-(sulfanylmethyl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-ethylurea is sourced from PubChem (CID 161161841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).