(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C15H18N3OS2+ — CID 6940705

IUPAC(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)s1
InChIInChI=1S/C15H17N3OS2/c1-8-3-4-10(20-8)13-16-14(19)12-9-5-6-18(2)7-11(9)21-15(12)17-13/h3-4,13,17H,5-7H2,1-2H3,(H,16,19)/p+1/t13-/m0/s1
InChIKeyZNMGWIUOIBKCTG-ZDUSSCGKSA-O
MW320.46 g/mol
LogP1.54
Rot. Bonds1

About (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 6940705) has the molecular formula C15H18N3OS2+ and a molecular weight of 320.46 g/mol. Its IUPAC name is (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID6940705
Molecular FormulaC15H18N3OS2+
Molecular Weight320.46 g/mol
Exact Mass320.09
IUPAC Name(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)s1
InChIInChI=1S/C15H17N3OS2/c1-8-3-4-10(20-8)13-16-14(19)12-9-5-6-18(2)7-11(9)21-15(12)17-13/h3-4,13,17H,5-7H2,1-2H3,(H,16,19)/p+1/t13-/m0/s1
InChIKeyZNMGWIUOIBKCTG-ZDUSSCGKSA-O
XLogP1.54
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 6940705) is (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)s1.
What is the InChIKey of (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ZNMGWIUOIBKCTG-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H17N3OS2/c1-8-3-4-10(20-8)13-16-14(19)12-9-5-6-18(2)7-11(9)21-15(12)17-13/h3-4,13,17H,5-7H2,1-2H3,(H,16,19)/p+1/t13-/m0/s1.
What are the key properties of (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 320.46 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 6940705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).