N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C19H21N3O2S2 — CID 38560101

About N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 38560101) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 38560101
• Molecular Formula: C19H21N3O2S2
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.11
• IUPAC Name: N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)N(C)Cc2cccs2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C19H21N3O2S2/c1-12-15-17(20-14-8-4-3-5-9-22(14)18(15)23)26-16(12)19(24)21(2)11-13-7-6-10-25-13/h6-7,10H,3-5,8-9,11H2,1-2H3
• InChIKey: LXBRMKQWSMGHBX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 38560101) is N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)N(C)Cc2cccs2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is LXBRMKQWSMGHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-12-15-17(20-14-8-4-3-5-9-22(14)18(15)23)26-16(12)19(24)21(2)11-13-7-6-10-25-13/h6-7,10H,3-5,8-9,11H2,1-2H3.

What are the key properties of N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,4-dimethyl-2-oxo-N-(thiophen-2-ylmethyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 38560101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).