2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide

C18H24N4O2S2 — CID 131672821

IUPAC2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESCC(C)N1C2CN(Cc3ccsc3)CC2N(C)c2ncccc2S1(=O)=O
InChIInChI=1S/C18H24N4O2S2/c1-13(2)22-16-11-21(9-14-6-8-25-12-14)10-15(16)20(3)18-17(26(22,23)24)5-4-7-19-18/h4-8,12-13,15-16H,9-11H2,1-3H3
InChIKeyHHXXVKIJQORQOX-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.24
Rot. Bonds3

About 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide

2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide (PubChem CID 131672821) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide.

Molecular Properties

Compound Name2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
PubChem CID131672821
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESCC(C)N1C2CN(Cc3ccsc3)CC2N(C)c2ncccc2S1(=O)=O
InChIInChI=1S/C18H24N4O2S2/c1-13(2)22-16-11-21(9-14-6-8-25-12-14)10-15(16)20(3)18-17(26(22,23)24)5-4-7-19-18/h4-8,12-13,15-16H,9-11H2,1-3H3
InChIKeyHHXXVKIJQORQOX-UHFFFAOYSA-N
XLogP2.24
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide with MolForge

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Related Compounds

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N-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
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1-Methyl-4-[[6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-3-pyridinyl]sulfonyl]piperazine
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CID 17456582
N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)thiophene-2-sulfonamide
CID 52479108
N-methyl-N-(2-pyrrolidin-1-yl-3-pyridinyl)thiophene-2-sulfonamide
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1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
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US10752623, Example 47
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The IUPAC name of 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide (CID 131672821) is 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide.
What is the SMILES notation for 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The canonical SMILES for 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide is CC(C)N1C2CN(Cc3ccsc3)CC2N(C)c2ncccc2S1(=O)=O.
What is the InChIKey of 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The InChIKey is HHXXVKIJQORQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-13(2)22-16-11-21(9-14-6-8-25-12-14)10-15(16)20(3)18-17(26(22,23)24)5-4-7-19-18/h4-8,12-13,15-16H,9-11H2,1-3H3.
What are the key properties of 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide has a molecular weight of 392.55 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide is sourced from PubChem (CID 131672821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).