3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine

C27H21NS — CID 174281415

IUPAC3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine
SMILESC1=Cc2ccccc2SN=C1C1CCCc2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C27H21NS/c1-3-9-21-18(6-1)12-16-23-22(21)15-13-20-8-5-10-24(27(20)23)25-17-14-19-7-2-4-11-26(19)29-28-25/h1-4,6-7,9,11-17,24H,5,8,10H2
InChIKeyQSZIGIHRWXWODU-UHFFFAOYSA-N
MW391.54 g/mol
LogP7.59
Rot. Bonds1

About 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine

3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine (PubChem CID 174281415) has the molecular formula C27H21NS and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine
PubChem CID174281415
Molecular FormulaC27H21NS
Molecular Weight391.54 g/mol
Exact Mass391.14
IUPAC Name3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine
SMILESC1=Cc2ccccc2SN=C1C1CCCc2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C27H21NS/c1-3-9-21-18(6-1)12-16-23-22(21)15-13-20-8-5-10-24(27(20)23)25-17-14-19-7-2-4-11-26(19)29-28-25/h1-4,6-7,9,11-17,24H,5,8,10H2
InChIKeyQSZIGIHRWXWODU-UHFFFAOYSA-N
XLogP7.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline
CID 174315423
4-cyclohexyl-1,2,3,4-tetrahydrochrysene
CID 174613496
1,2,3,4-tetrahydrochrysen-4-ylmethanamine
CID 174766755
1-(1,2,3,4-tetrahydrochrysen-4-yl)acridin-3-ol;hydrochloride
CID 174402919
4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene
CID 174522262
2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one
CID 174377397
benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate
CID 174637387
1,2,3,4-tetrahydrochrysen-4-amine;2H-thiopyran
CID 174606924
2H-pyrrole;2-(1,2,3,4-tetrahydrochrysen-4-yl)ethanamine
CID 174813719
(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one
CID 10708613
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
methane;1,2,3,4-tetrahydrochrysene
CID 174298676

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine?
The IUPAC name of 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine (CID 174281415) is 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine.
What is the SMILES notation for 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine?
The canonical SMILES for 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine is C1=Cc2ccccc2SN=C1C1CCCc2ccc3c(ccc4ccccc43)c21.
What is the InChIKey of 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine?
The InChIKey is QSZIGIHRWXWODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NS/c1-3-9-21-18(6-1)12-16-23-22(21)15-13-20-8-5-10-24(27(20)23)25-17-14-19-7-2-4-11-26(19)29-28-25/h1-4,6-7,9,11-17,24H,5,8,10H2.
What are the key properties of 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine?
3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine has a molecular weight of 391.54 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine is sourced from PubChem (CID 174281415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).