(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C19H18N2O4S — CID 24980166

IUPAC(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCOc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIInChI=1S/C19H18N2O4S/c1-11-15-17(20-14-4-3-9-21(14)18(15)22)26-16(11)19(23)25-10-12-5-7-13(24-2)8-6-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyIGYUPIOWGVCVRJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.08
Rot. Bonds4

About (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 24980166) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID24980166
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCOc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIInChI=1S/C19H18N2O4S/c1-11-15-17(20-14-4-3-9-21(14)18(15)22)26-16(11)19(23)25-10-12-5-7-13(24-2)8-6-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyIGYUPIOWGVCVRJ-UHFFFAOYSA-N
XLogP3.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[5-(4-Methoxy-phenyl)-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-acetic acid propyl ester
CID 1569092
3,5-Dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester
CID 4596010
4-Fluorophenyl 3-(3-fluorobenzyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 4644806
(4-Fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7915747
3-Methylphenyl 3-ethyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 16188480
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 24818003
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2106368
4-(Butoxycarbonyl)phenyl 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4644802
4-Propoxyphenyl 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4644807
(4-Ethoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4644809
(4-Butoxyphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4644812
(4-Ethylphenyl) 3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5252593

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 24980166) is (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is COc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is IGYUPIOWGVCVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-15-17(20-14-4-3-9-21(14)18(15)22)26-16(11)19(23)25-10-12-5-7-13(24-2)8-6-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 24980166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).