10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H14ClN3OS — CID 25243762

IUPAC10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIInChI=1S/C17H14ClN3OS/c1-10-7-14-16(23-10)13-8-19-21(17(22)15(13)20(14)2)9-11-3-5-12(18)6-4-11/h3-8H,9H2,1-2H3
InChIKeyILHYLKIQDKOBBN-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.96
Rot. Bonds2

About 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 25243762) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID25243762
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIInChI=1S/C17H14ClN3OS/c1-10-7-14-16(23-10)13-8-19-21(17(22)15(13)20(14)2)9-11-3-5-12(18)6-4-11/h3-8H,9H2,1-2H3
InChIKeyILHYLKIQDKOBBN-UHFFFAOYSA-N
XLogP3.96
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46925963
10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46912198
4,7-dimethyl-10-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670246
10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670164
10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46950226
2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid
CID 16672547
4-bromo-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 44543602
10-[(3-methoxyphenyl)methyl]-7-methyl-4-[(R)-methylsulfinyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 93473084
methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate
CID 95797242
ethyl 2-(4,7-dimethyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)propanoate
CID 16670258
4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
CID 155660670
7-hydroxy-3-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683757

Frequently Asked Questions

What is the IUPAC name of 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 25243762) is 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C.
What is the InChIKey of 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is ILHYLKIQDKOBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-10-7-14-16(23-10)13-8-19-21(17(22)15(13)20(14)2)9-11-3-5-12(18)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 343.84 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 25243762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).