2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

C11H13N3O3S2 — CID 79682658

IUPAC2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESO=C(CSCC(O)CO)Nc1cccc2c1N=S=N2
InChIInChI=1S/C11H13N3O3S2/c15-4-7(16)5-18-6-10(17)12-8-2-1-3-9-11(8)14-19-13-9/h1-3,7,15-16H,4-6H2,(H,12,17)
InChIKeyIJYGMUVRQWLBPR-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.44
Rot. Bonds6

About 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (PubChem CID 79682658) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
PubChem CID79682658
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESO=C(CSCC(O)CO)Nc1cccc2c1N=S=N2
InChIInChI=1S/C11H13N3O3S2/c15-4-7(16)5-18-6-10(17)12-8-2-1-3-9-11(8)14-19-13-9/h1-3,7,15-16H,4-6H2,(H,12,17)
InChIKeyIJYGMUVRQWLBPR-UHFFFAOYSA-N
XLogP1.44
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-N-(2,3-dimethylphenyl)acetamide
CID 79682094
2-(2,3-dihydroxypropylsulfanyl)-N-(2-fluorophenyl)acetamide
CID 79683205
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7549614
2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78792958
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78962064
methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 79682764
2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862
N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79681828
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 119926277
2-(2,3-dihydroxypropylsulfanyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 79682116
2-(2,3-dihydroxypropylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 79683189
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 66103390

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (CID 79682658) is 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is O=C(CSCC(O)CO)Nc1cccc2c1N=S=N2.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The InChIKey is IJYGMUVRQWLBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c15-4-7(16)5-18-6-10(17)12-8-2-1-3-9-11(8)14-19-13-9/h1-3,7,15-16H,4-6H2,(H,12,17).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide has a molecular weight of 299.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is sourced from PubChem (CID 79682658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).