N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C11H11N3O3S2 — CID 66176418

IUPACN-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NCC(O)CO)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C11H11N3O3S2/c15-5-6(16)4-12-9(17)8-3-7-10(19-8)13-11-14(7)1-2-18-11/h1-3,6,15-16H,4-5H2,(H,12,17)
InChIKeyBSMLJKMCGGXOQD-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.69
Rot. Bonds4

About N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 66176418) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID66176418
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC NameN-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NCC(O)CO)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C11H11N3O3S2/c15-5-6(16)4-12-9(17)8-3-7-10(19-8)13-11-14(7)1-2-18-11/h1-3,6,15-16H,4-5H2,(H,12,17)
InChIKeyBSMLJKMCGGXOQD-UHFFFAOYSA-N
XLogP0.69
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 66176418) is N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(NCC(O)CO)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is BSMLJKMCGGXOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c15-5-6(16)4-12-9(17)8-3-7-10(19-8)13-11-14(7)1-2-18-11/h1-3,6,15-16H,4-5H2,(H,12,17).
What are the key properties of N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 66176418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).