5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine

C16H16ClN3S2 — CID 146273817

IUPAC5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
SMILESCSC1=Nc2sc(C)c(C)c2C(c2ccc(Cl)cc2)=NN1C
InChIInChI=1S/C16H16ClN3S2/c1-9-10(2)22-15-13(9)14(11-5-7-12(17)8-6-11)19-20(3)16(18-15)21-4/h5-8H,1-4H3
InChIKeyPDMAUJSIZCAUHC-UHFFFAOYSA-N
MW349.91 g/mol
LogP5.07
Rot. Bonds1

About 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine

5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine (PubChem CID 146273817) has the molecular formula C16H16ClN3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
PubChem CID146273817
Molecular FormulaC16H16ClN3S2
Molecular Weight349.91 g/mol
Exact Mass349.05
IUPAC Name5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
SMILESCSC1=Nc2sc(C)c(C)c2C(c2ccc(Cl)cc2)=NN1C
InChIInChI=1S/C16H16ClN3S2/c1-9-10(2)22-15-13(9)14(11-5-7-12(17)8-6-11)19-20(3)16(18-15)21-4/h5-8H,1-4H3
InChIKeyPDMAUJSIZCAUHC-UHFFFAOYSA-N
XLogP5.07
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.91
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine with MolForge

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Related Compounds

1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one
CID 159807840
7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 177319253
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
7-(4-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-amine
CID 19696132
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione
CID 135703260
4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one
CID 158666618
5-(4-chlorophenyl)-2-methylsulfanylpyrimidine
CID 1483973
acetaldehyde;7-(4-chlorophenyl)-4,5,11,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,12-tetraene;cyclopropanol
CID 176938175
(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 57405267
5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid
CID 136591160
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine
CID 70345333

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
The IUPAC name of 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine (CID 146273817) is 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine.
What is the SMILES notation for 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
The canonical SMILES for 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine is CSC1=Nc2sc(C)c(C)c2C(c2ccc(Cl)cc2)=NN1C.
What is the InChIKey of 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
The InChIKey is PDMAUJSIZCAUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S2/c1-9-10(2)22-15-13(9)14(11-5-7-12(17)8-6-11)19-20(3)16(18-15)21-4/h5-8H,1-4H3.
What are the key properties of 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine has a molecular weight of 349.91 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine is sourced from PubChem (CID 146273817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).