6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C20H17N5OS2 — CID 25205789

IUPAC6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(Cc1cccnc1)C3
InChIInChI=1S/C20H17N5OS2/c21-17-16-15(14-4-2-6-27-14)12-9-25(8-11-3-1-5-23-7-11)10-13(12)24-20(16)28-18(17)19(22)26/h1-7H,8-10,21H2,(H2,22,26)
InChIKeyRBBZAZUCFYVMER-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.62
Rot. Bonds4

About 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 25205789) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID25205789
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC Name6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(Cc1cccnc1)C3
InChIInChI=1S/C20H17N5OS2/c21-17-16-15(14-4-2-6-27-14)12-9-25(8-11-3-1-5-23-7-11)10-13(12)24-20(16)28-18(17)19(22)26/h1-7H,8-10,21H2,(H2,22,26)
InChIKeyRBBZAZUCFYVMER-UHFFFAOYSA-N
XLogP3.62
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 25205789) is 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(Cc1cccnc1)C3.
What is the InChIKey of 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is RBBZAZUCFYVMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c21-17-16-15(14-4-2-6-27-14)12-9-25(8-11-3-1-5-23-7-11)10-13(12)24-20(16)28-18(17)19(22)26/h1-7H,8-10,21H2,(H2,22,26).
What are the key properties of 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-11-(pyridin-3-ylmethyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 25205789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).