(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene

C25H29NS — CID 2515660

IUPAC(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene
SMILESCc1ccc(-c2c3c(nc4sc5c(c24)CCC5)CC[C@@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C25H29NS/c1-15-8-10-16(11-9-15)22-19-14-17(25(2,3)4)12-13-20(19)26-24-23(22)18-6-5-7-21(18)27-24/h8-11,17H,5-7,12-14H2,1-4H3/t17-/m1/s1
InChIKeyBSAAMECKEJZEBT-QGZVFWFLSA-N
MW375.58 g/mol
LogP6.91
Rot. Bonds1

About (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene

(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene (PubChem CID 2515660) has the molecular formula C25H29NS and a molecular weight of 375.58 g/mol. Its IUPAC name is (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene.

Molecular Properties

Compound Name(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene
PubChem CID2515660
Molecular FormulaC25H29NS
Molecular Weight375.58 g/mol
Exact Mass375.20
IUPAC Name(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene
SMILESCc1ccc(-c2c3c(nc4sc5c(c24)CCC5)CC[C@@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C25H29NS/c1-15-8-10-16(11-9-15)22-19-14-17(25(2,3)4)12-13-20(19)26-24-23(22)18-6-5-7-21(18)27-24/h8-11,17H,5-7,12-14H2,1-4H3/t17-/m1/s1
InChIKeyBSAAMECKEJZEBT-QGZVFWFLSA-N
XLogP6.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene with MolForge

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Launch Full Analysis

Related Compounds

(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 2457875
15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine
CID 5297170
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol
CID 2486474
7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268679
methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate
CID 11516675
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 21034848
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene?
The IUPAC name of (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene (CID 2515660) is (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene.
What is the SMILES notation for (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene?
The canonical SMILES for (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene is Cc1ccc(-c2c3c(nc4sc5c(c24)CCC5)CC[C@@H](C(C)(C)C)C3)cc1.
What is the InChIKey of (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene?
The InChIKey is BSAAMECKEJZEBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29NS/c1-15-8-10-16(11-9-15)22-19-14-17(25(2,3)4)12-13-20(19)26-24-23(22)18-6-5-7-21(18)27-24/h8-11,17H,5-7,12-14H2,1-4H3/t17-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene?
(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene has a molecular weight of 375.58 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene is sourced from PubChem (CID 2515660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).