8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C21H16ClN5OS — CID 39343143

IUPAC8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C21H16ClN5OS/c1-12-13(2)29-20-17(12)19-24-18(14-7-5-9-23-10-14)25-27(19)21(28)26(20)11-15-6-3-4-8-16(15)22/h3-10H,11H2,1-2H3
InChIKeyOIFIDCKHLMKKCJ-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.49
Rot. Bonds3

About 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 39343143) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID39343143
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C21H16ClN5OS/c1-12-13(2)29-20-17(12)19-24-18(14-7-5-9-23-10-14)25-27(19)21(28)26(20)11-15-6-3-4-8-16(15)22/h3-10H,11H2,1-2H3
InChIKeyOIFIDCKHLMKKCJ-UHFFFAOYSA-N
XLogP4.49
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Related Compounds

8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39339024
8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39045350
1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15989060
12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39351517
12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39343125
N-(3-methoxyphenyl)-2-(7-oxo-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-yl)acetamide
CID 42571443
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 29499389
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 22423455
2-chloro-N-[(2-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 82066631
1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011113
1-[4-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]butyl]-6-methylpyridin-2-one
CID 166188026
2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 166237581

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 39343143) is 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is Cc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccccc1Cl.
What is the InChIKey of 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is OIFIDCKHLMKKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c1-12-13(2)29-20-17(12)19-24-18(14-7-5-9-23-10-14)25-27(19)21(28)26(20)11-15-6-3-4-8-16(15)22/h3-10H,11H2,1-2H3.
What are the key properties of 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 421.91 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 39343143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).