10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C35H33N5O4S2 — CID 166348014

IUPAC10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCOc1ccc(OC)c(-n2c(Sc3nc(Cc4ccc(OC)c(OC)c4)nc4sc5c(c34)CCC5)nnc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H33N5O4S2/c1-20-9-12-22(13-10-20)32-38-39-35(40(32)25-19-23(41-2)14-16-26(25)42-3)46-34-31-24-7-6-8-29(24)45-33(31)36-30(37-34)18-21-11-15-27(43-4)28(17-21)44-5/h9-17,19H,6-8,18H2,1-5H3
InChIKeyKLPCKJCXKCZSRL-UHFFFAOYSA-N
MW651.81 g/mol
LogP7.51
Rot. Bonds10

About 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 166348014) has the molecular formula C35H33N5O4S2 and a molecular weight of 651.81 g/mol. Its IUPAC name is 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID166348014
Molecular FormulaC35H33N5O4S2
Molecular Weight651.81 g/mol
Exact Mass651.20
IUPAC Name10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCOc1ccc(OC)c(-n2c(Sc3nc(Cc4ccc(OC)c(OC)c4)nc4sc5c(c34)CCC5)nnc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H33N5O4S2/c1-20-9-12-22(13-10-20)32-38-39-35(40(32)25-19-23(41-2)14-16-26(25)42-3)46-34-31-24-7-6-8-29(24)45-33(31)36-30(37-34)18-21-11-15-27(43-4)28(17-21)44-5/h9-17,19H,6-8,18H2,1-5H3
InChIKeyKLPCKJCXKCZSRL-UHFFFAOYSA-N
XLogP7.51
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene with MolForge

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Related Compounds

2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one
CID 166186023
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-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 56927114
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12862337
2-ethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1039342
12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 51285644
10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4042702
2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764
4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4011999
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032

Frequently Asked Questions

What is the IUPAC name of 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 166348014) is 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is COc1ccc(OC)c(-n2c(Sc3nc(Cc4ccc(OC)c(OC)c4)nc4sc5c(c34)CCC5)nnc2-c2ccc(C)cc2)c1.
What is the InChIKey of 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is KLPCKJCXKCZSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4S2/c1-20-9-12-22(13-10-20)32-38-39-35(40(32)25-19-23(41-2)14-16-26(25)42-3)46-34-31-24-7-6-8-29(24)45-33(31)36-30(37-34)18-21-11-15-27(43-4)28(17-21)44-5/h9-17,19H,6-8,18H2,1-5H3.
What are the key properties of 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 651.81 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3,4-dimethoxyphenyl)methyl]-12-[[4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 166348014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).