5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

C21H22N4O3S — CID 4912524

IUPAC5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-27-15-4-3-12(9-16(15)28-2)23-20(26)19-17(22)13-10-14-18(24-21(13)29-19)11-5-7-25(14)8-6-11/h3-4,9-11H,5-8,22H2,1-2H3,(H,23,26)
InChIKeyVQWCSFAMSFVKOF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.85
Rot. Bonds4

About 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (PubChem CID 4912524) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
PubChem CID4912524
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-27-15-4-3-12(9-16(15)28-2)23-20(26)19-17(22)13-10-14-18(24-21(13)29-19)11-5-7-25(14)8-6-11/h3-4,9-11H,5-8,22H2,1-2H3,(H,23,26)
InChIKeyVQWCSFAMSFVKOF-UHFFFAOYSA-N
XLogP3.85
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The IUPAC name of 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (CID 4912524) is 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.
What is the SMILES notation for 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The canonical SMILES for 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1OC.
What is the InChIKey of 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The InChIKey is VQWCSFAMSFVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-15-4-3-12(9-16(15)28-2)23-20(26)19-17(22)13-10-14-18(24-21(13)29-19)11-5-7-25(14)8-6-11/h3-4,9-11H,5-8,22H2,1-2H3,(H,23,26).
What are the key properties of 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is sourced from PubChem (CID 4912524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).