2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene

C34H33NS — CID 174461966

IUPAC2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene
SMILESC1=CC=CCC=C1.C1=NC=c2ccccc2=CS1.c1ccc2c(c1)CCc1c-2ccc2c1CCCC2
InChIInChI=1S/C18H18.C9H7NS.C7H8/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-9-6-11-7-10-5-8(9)3-1;1-2-4-6-7-5-3-1/h1,3,5,7,10,12H,2,4,6,8-9,11H2;1-7H;1-6H,7H2
InChIKeyGKZSTTLKELLDFL-UHFFFAOYSA-N
MW487.71 g/mol
LogP7.33
Rot. Bonds

About 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene

2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene (PubChem CID 174461966) has the molecular formula C34H33NS and a molecular weight of 487.71 g/mol. Its IUPAC name is 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene.

Molecular Properties

Compound Name2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene
PubChem CID174461966
Molecular FormulaC34H33NS
Molecular Weight487.71 g/mol
Exact Mass487.23
IUPAC Name2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene
SMILESC1=CC=CCC=C1.C1=NC=c2ccccc2=CS1.c1ccc2c(c1)CCc1c-2ccc2c1CCCC2
InChIInChI=1S/C18H18.C9H7NS.C7H8/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-9-6-11-7-10-5-8(9)3-1;1-2-4-6-7-5-3-1/h1,3,5,7,10,12H,2,4,6,8-9,11H2;1-7H;1-6H,7H2
InChIKeyGKZSTTLKELLDFL-UHFFFAOYSA-N
XLogP7.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59858821
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Frequently Asked Questions

What is the IUPAC name of 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene?
The IUPAC name of 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene (CID 174461966) is 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene.
What is the SMILES notation for 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene?
The canonical SMILES for 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene is C1=CC=CCC=C1.C1=NC=c2ccccc2=CS1.c1ccc2c(c1)CCc1c-2ccc2c1CCCC2.
What is the InChIKey of 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene?
The InChIKey is GKZSTTLKELLDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18.C9H7NS.C7H8/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-9-6-11-7-10-5-8(9)3-1;1-2-4-6-7-5-3-1/h1,3,5,7,10,12H,2,4,6,8-9,11H2;1-7H;1-6H,7H2.
What are the key properties of 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene?
2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene has a molecular weight of 487.71 g/mol, XLogP of 7.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene is sourced from PubChem (CID 174461966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).