4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C21H15N3O2S3 — CID 4136932

IUPAC4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
SMILESO=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1
InChIInChI=1S/C21H15N3O2S3/c25-18-14-28-21(23(18)15-8-3-1-4-9-15)24(16-10-5-2-6-11-16)22-20(29-21)19(26)17-12-7-13-27-17/h1-13H,14H2
InChIKeyGNASHUJXPMQFFB-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.89
Rot. Bonds4

About 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 4136932) has the molecular formula C21H15N3O2S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

Compound Name4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
PubChem CID4136932
Molecular FormulaC21H15N3O2S3
Molecular Weight437.57 g/mol
Exact Mass437.03
IUPAC Name4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
SMILESO=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1
InChIInChI=1S/C21H15N3O2S3/c25-18-14-28-21(23(18)15-8-3-1-4-9-15)24(16-10-5-2-6-11-16)22-20(29-21)19(26)17-12-7-13-27-17/h1-13H,14H2
InChIKeyGNASHUJXPMQFFB-UHFFFAOYSA-N
XLogP4.89
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
The IUPAC name of 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 4136932) is 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.
What is the SMILES notation for 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
The canonical SMILES for 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is O=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1.
What is the InChIKey of 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
The InChIKey is GNASHUJXPMQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S3/c25-18-14-28-21(23(18)15-8-3-1-4-9-15)24(16-10-5-2-6-11-16)22-20(29-21)19(26)17-12-7-13-27-17/h1-13H,14H2.
What are the key properties of 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 437.57 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 4136932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).