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Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate

C22H24ClN3O4S — CID 135768769

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate
SMILESCOC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCC(NC1(C)OCCO1)N3
InChIInChI=1S/C22H24ClN3O4S/c1-22(29-7-8-30-22)26-17-11-24-19(13-5-3-4-6-15(13)23)18-14-9-12(21(27)28-2)10-16(14)31-20(18)25-17/h3-6,12,17,25-26H,7-11H2,1-2H3
InChIKeyZVQHZYNASZKDSN-UHFFFAOYSA-N
MW461.97 g/mol
LogP3.19
Rot. Bonds4

About Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate

Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate (PubChem CID 135768769) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate.

Molecular Properties

Compound NameMethyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate
PubChem CID135768769
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Namemethyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate
SMILESCOC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCC(NC1(C)OCCO1)N3
InChIInChI=1S/C22H24ClN3O4S/c1-22(29-7-8-30-22)26-17-11-24-19(13-5-3-4-6-15(13)23)18-14-9-12(21(27)28-2)10-16(14)31-20(18)25-17/h3-6,12,17,25-26H,7-11H2,1-2H3
InChIKeyZVQHZYNASZKDSN-UHFFFAOYSA-N
XLogP3.19
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate?
The IUPAC name of Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate (CID 135768769) is methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate.
What is the SMILES notation for Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate?
The canonical SMILES for Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate is COC(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCC(NC1(C)OCCO1)N3.
What is the InChIKey of Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate?
The InChIKey is ZVQHZYNASZKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-22(29-7-8-30-22)26-17-11-24-19(13-5-3-4-6-15(13)23)18-14-9-12(21(27)28-2)10-16(14)31-20(18)25-17/h3-6,12,17,25-26H,7-11H2,1-2H3.
What are the key properties of Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate?
Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 13-(2-chlorophenyl)-10-[(2-methyl-1,3-dioxolan-2-yl)amino]-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-triene-4-carboxylate is sourced from PubChem (CID 135768769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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