1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene

C27H23NS — CID 174283510

IUPAC1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene
SMILESC1=CSc2ccccc2N=C1.C1=c2ccc3c(c2CCC1)CC=c1ccccc1=3
InChIInChI=1S/C18H16.C9H7NS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-9-8(4-1)10-6-3-7-11-9/h1,3,5-7,9-10,12H,2,4,8,11H2;1-7H
InChIKeyITQIIMUCSUXJDM-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.44
Rot. Bonds

About 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene

1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene (PubChem CID 174283510) has the molecular formula C27H23NS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene
PubChem CID174283510
Molecular FormulaC27H23NS
Molecular Weight393.56 g/mol
Exact Mass393.16
IUPAC Name1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene
SMILESC1=CSc2ccccc2N=C1.C1=c2ccc3c(c2CCC1)CC=c1ccccc1=3
InChIInChI=1S/C18H16.C9H7NS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-9-8(4-1)10-6-3-7-11-9/h1,3,5-7,9-10,12H,2,4,8,11H2;1-7H
InChIKeyITQIIMUCSUXJDM-UHFFFAOYSA-N
XLogP5.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dihydropyridine;2,3,4,5-tetrahydrochrysene
CID 175274731
2,3,4,5-tetrahydrochrysene;2,2,6-trimethyl-1H-pyridine
CID 174452743
8,9-dichloro-2,3,4,5-tetrahydrochrysene
CID 174698795
5-methyl-7,8-dihydro-6H-benzo[7]annulene
CID 143041691
4,5-dihydro-3H-chrysen-2-one
CID 174363316
1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene
CID 174279173
cyclohexa-1,3-diene;5,5-dimethyl-3,4-dihydro-2H-chrysene
CID 174797530
4-(2,3,4,5-tetrahydrochrysen-1-yl)benzaldehyde
CID 175242525
bis(2,3,4,5-tetrahydrochrysen-1-yl) carbonate
CID 174520106
1-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene
CID 174367216
7,8-dichloro-2,3,4,5-tetrahydrochrysene
CID 175280785
tert-butyl 8,9,10,11-tetrahydrochrysene-1-carboxylate
CID 174398352

Frequently Asked Questions

What is the IUPAC name of 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene?
The IUPAC name of 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene (CID 174283510) is 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene is C1=CSc2ccccc2N=C1.C1=c2ccc3c(c2CCC1)CC=c1ccccc1=3.
What is the InChIKey of 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene?
The InChIKey is ITQIIMUCSUXJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C9H7NS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-9-8(4-1)10-6-3-7-11-9/h1,3,5-7,9-10,12H,2,4,8,11H2;1-7H.
What are the key properties of 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene?
1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene has a molecular weight of 393.56 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 174283510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).