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

C21H17FN4OS2 — CID 25205787

IUPAC6-amino-11-[(3-fluorophenyl)methyl]-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(Cc1cccc(F)c1)C3
InChIInChI=1S/C21H17FN4OS2/c22-12-4-1-3-11(7-12)8-26-9-13-14(10-26)25-21-17(16(13)15-5-2-6-28-15)18(23)19(29-21)20(24)27/h1-7H,8-10,23H2,(H2,24,27)
InChIKeyOSGAFIIJZZXSDP-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.36
Rot. Bonds4

About 6-amino-11-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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 25205787) has the molecular formula C21H17FN4OS2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 6-amino-11-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID25205787
Molecular FormulaC21H17FN4OS2
Molecular Weight424.53 g/mol
Exact Mass424.08
IUPAC Name6-amino-11-[(3-fluorophenyl)methyl]-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(Cc1cccc(F)c1)C3
InChIInChI=1S/C21H17FN4OS2/c22-12-4-1-3-11(7-12)8-26-9-13-14(10-26)25-21-17(16(13)15-5-2-6-28-15)18(23)19(29-21)20(24)27/h1-7H,8-10,23H2,(H2,24,27)
InChIKeyOSGAFIIJZZXSDP-UHFFFAOYSA-N
XLogP4.36
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-amino-11-[(3-fluorophenyl)methyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide with MolForge

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Related Compounds

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6-Phenyl-2-(pyrrolidine-1-carbonyl)thieno(2,3-b)pyridin-3-amine
CID 3726387
(3-Amino-6-(2-thienyl)-4-(trifluoromethyl)thieno(2,3-B)pyridin-2-YL)(cyclopropyl)methanone
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CID 1023422
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NadD inhibitor 3_15
CID 1003444
3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-amino-11-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 25205787) is 6-amino-11-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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(Cc1cccc(F)c1)C3.
What is the InChIKey of 6-amino-11-[(3-fluorophenyl)methyl]-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 OSGAFIIJZZXSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS2/c22-12-4-1-3-11(7-12)8-26-9-13-14(10-26)25-21-17(16(13)15-5-2-6-28-15)18(23)19(29-21)20(24)27/h1-7H,8-10,23H2,(H2,24,27).
What are the key properties of 6-amino-11-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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 424.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-11-[(3-fluorophenyl)methyl]-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 25205787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).