10-[(4-methoxyphenyl)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

C18H17N3O2S — CID 16670244

IUPAC10-[(4-methoxyphenyl)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
SMILESCOc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIInChI=1S/C18H17N3O2S/c1-11-8-15-17(24-11)14-9-19-21(18(22)16(14)20(15)2)10-12-4-6-13(23-3)7-5-12/h4-9H,10H2,1-3H3
InChIKeyKVSRPNXLXRZLOW-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.32
Rot. Bonds3

About 10-[(4-methoxyphenyl)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-methoxyphenyl)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 16670244) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 10-[(4-methoxyphenyl)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-methoxyphenyl)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 CID16670244
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name10-[(4-methoxyphenyl)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
SMILESCOc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIInChI=1S/C18H17N3O2S/c1-11-8-15-17(24-11)14-9-19-21(18(22)16(14)20(15)2)10-12-4-6-13(23-3)7-5-12/h4-9H,10H2,1-3H3
InChIKeyKVSRPNXLXRZLOW-UHFFFAOYSA-N
XLogP3.32
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[(4-methoxyphenyl)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

6-[(3-Methoxyphenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
CID 44246498
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
10-[(2-Fluorophenyl)methyl]-4-(hydroxymethyl)-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243790
10-[(2-Fluorophenyl)methyl]-4-methoxy-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243791
6-(3-Hydroxybenzyl)-4-methyl-2-(methylsulfinyl)-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5(6H)-one
CID 44543627
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
CID 46947845
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 70789737
4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118918181
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 2-methoxy-benzylamide
CID 653958

Frequently Asked Questions

What is the IUPAC name of 10-[(4-methoxyphenyl)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-methoxyphenyl)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 16670244) is 10-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1.
What is the InChIKey of 10-[(4-methoxyphenyl)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 KVSRPNXLXRZLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11-8-15-17(24-11)14-9-19-21(18(22)16(14)20(15)2)10-12-4-6-13(23-3)7-5-12/h4-9H,10H2,1-3H3.
What are the key properties of 10-[(4-methoxyphenyl)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-methoxyphenyl)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 339.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methoxyphenyl)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 16670244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).