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

C15H11N3OS3 — CID 35826986

IUPACN-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3c(nc4sccn43)s2)c1
InChIInChI=1S/C15H11N3OS3/c1-20-10-4-2-3-9(7-10)16-13(19)12-8-11-14(22-12)17-15-18(11)5-6-21-15/h2-8H,1H3,(H,16,19)
InChIKeyOMMUPNULNMSMHL-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.58
Rot. Bonds3

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

N-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 35826986) has the molecular formula C15H11N3OS3 and a molecular weight of 345.47 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID35826986
Molecular FormulaC15H11N3OS3
Molecular Weight345.47 g/mol
Exact Mass345.01
IUPAC NameN-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCSc1cccc(NC(=O)c2cc3c(nc4sccn43)s2)c1
InChIInChI=1S/C15H11N3OS3/c1-20-10-4-2-3-9(7-10)16-13(19)12-8-11-14(22-12)17-15-18(11)5-6-21-15/h2-8H,1H3,(H,16,19)
InChIKeyOMMUPNULNMSMHL-UHFFFAOYSA-N
XLogP4.58
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32728329
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 30582350
N-(pyridin-4-ylmethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 17408123
4-ethyl-5-methyl-N-(3-methylsulfanylphenyl)thiophene-2-carboxamide
CID 26086809
N-[2-(3-fluorophenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 31593515
N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 103801249
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 55437872
5-acetyl-N-(3-methylsulfanylphenyl)thiophene-2-carboxamide
CID 9072643
N-(3-methylsulfanylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24624578
2-cyclopropyl-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)acetic acid
CID 62695164
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-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-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 35826986) is N-(3-methylsulfanylphenyl)-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-(3-methylsulfanylphenyl)-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-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is CSc1cccc(NC(=O)c2cc3c(nc4sccn43)s2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is OMMUPNULNMSMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS3/c1-20-10-4-2-3-9(7-10)16-13(19)12-8-11-14(22-12)17-15-18(11)5-6-21-15/h2-8H,1H3,(H,16,19).
What are the key properties of N-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-(3-methylsulfanylphenyl)-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 345.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-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 35826986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).