8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene

C19H21ClN4S — CID 141392398

IUPAC8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene
SMILESCC(C)CCc1cc2c(s1)N(Cc1ccc(Cl)cc1)Cn1ncnc1-2
InChIInChI=1S/C19H21ClN4S/c1-13(2)3-8-16-9-17-18-21-11-22-24(18)12-23(19(17)25-16)10-14-4-6-15(20)7-5-14/h4-7,9,11,13H,3,8,10,12H2,1-2H3
InChIKeySIRDSORQGAIXCA-UHFFFAOYSA-N
MW372.93 g/mol
LogP5.23
Rot. Bonds5

About 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene

8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene (PubChem CID 141392398) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene
PubChem CID141392398
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene
SMILESCC(C)CCc1cc2c(s1)N(Cc1ccc(Cl)cc1)Cn1ncnc1-2
InChIInChI=1S/C19H21ClN4S/c1-13(2)3-8-16-9-17-18-21-11-22-24(18)12-23(19(17)25-16)10-14-4-6-15(20)7-5-14/h4-7,9,11,13H,3,8,10,12H2,1-2H3
InChIKeySIRDSORQGAIXCA-UHFFFAOYSA-N
XLogP5.23
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene with MolForge

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Related Compounds

(2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
CID 118115994
12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene
CID 118692755
(2R,6S)-2,6-dimethyl-4-[[8-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]morpholine
CID 118115506
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112874922
[5-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenyl]methanamine
CID 112744625
1-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-5-yl]ethanol
CID 115086885
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
(4-chlorophenyl)methoxy-dimethyl-(4-methylpentoxy)silane
CID 91712691
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 103041258
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 18917646
3-[1-[(4-chlorophenyl)methyl]-4-methylimidazol-2-yl]phenol
CID 83971139
4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025211

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene?
The IUPAC name of 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene (CID 141392398) is 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene.
What is the SMILES notation for 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene?
The canonical SMILES for 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene is CC(C)CCc1cc2c(s1)N(Cc1ccc(Cl)cc1)Cn1ncnc1-2.
What is the InChIKey of 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene?
The InChIKey is SIRDSORQGAIXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S/c1-13(2)3-8-16-9-17-18-21-11-22-24(18)12-23(19(17)25-16)10-14-4-6-15(20)7-5-14/h4-7,9,11,13H,3,8,10,12H2,1-2H3.
What are the key properties of 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene?
8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene has a molecular weight of 372.93 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methyl]-11-(3-methylbutyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraene is sourced from PubChem (CID 141392398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).