1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one

C22H24N4OS — CID 135273184

IUPAC1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one
SMILESCc1sc2c(c1C)C(c1ccccc1)=N[C@@H](CC(=O)C(C)(C)C)c1nncn1-2
InChIInChI=1S/C22H24N4OS/c1-13-14(2)28-21-18(13)19(15-9-7-6-8-10-15)24-16(11-17(27)22(3,4)5)20-25-23-12-26(20)21/h6-10,12,16H,11H2,1-5H3/t16-/m0/s1
InChIKeySWPBCKRYKPHASX-INIZCTEOSA-N
MW392.53 g/mol
LogP4.84
Rot. Bonds3

About 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one

1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one (PubChem CID 135273184) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one
PubChem CID135273184
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one
SMILESCc1sc2c(c1C)C(c1ccccc1)=N[C@@H](CC(=O)C(C)(C)C)c1nncn1-2
InChIInChI=1S/C22H24N4OS/c1-13-14(2)28-21-18(13)19(15-9-7-6-8-10-15)24-16(11-17(27)22(3,4)5)20-25-23-12-26(20)21/h6-10,12,16H,11H2,1-5H3/t16-/m0/s1
InChIKeySWPBCKRYKPHASX-INIZCTEOSA-N
XLogP4.84
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 54755841
2-(4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
CID 149476718
tert-butyl 2-[(9R)-4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 126619973
7-(4-chlorophenyl)-9-(methoxymethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 177132425
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one
CID 126654255
2-[(9S)-7-[4-(benzylamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 67446034
3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
CID 126654251
2-[(9S)-7-(3-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 177319628
(8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol
CID 57048348
tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 152965027
tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 139482487

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one (CID 135273184) is 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one is Cc1sc2c(c1C)C(c1ccccc1)=N[C@@H](CC(=O)C(C)(C)C)c1nncn1-2.
What is the InChIKey of 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one?
The InChIKey is SWPBCKRYKPHASX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-13-14(2)28-21-18(13)19(15-9-7-6-8-10-15)24-16(11-17(27)22(3,4)5)20-25-23-12-26(20)21/h6-10,12,16H,11H2,1-5H3/t16-/m0/s1.
What are the key properties of 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one?
1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one has a molecular weight of 392.53 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 135273184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).