2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C19H17N3OS3 — CID 3336387

About 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 3336387) has the molecular formula C19H17N3OS3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 3336387
• Molecular Formula: C19H17N3OS3
• Molecular Weight: 399.57 g/mol
• Exact Mass: 399.05
• IUPAC Name: 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C19H17N3OS3/c1-10-7-12(8-16-17(23)21-19(24)26-16)11(2)22(10)18-14(9-20)13-5-3-4-6-15(13)25-18/h7-8H,3-6H2,1-2H3,(H,21,23,24)
• InChIKey: UEWTZZWGWCVSDZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 3336387) is 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2.

What is the InChIKey of 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is UEWTZZWGWCVSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS3/c1-10-7-12(8-16-17(23)21-19(24)26-16)11(2)22(10)18-14(9-20)13-5-3-4-6-15(13)25-18/h7-8H,3-6H2,1-2H3,(H,21,23,24).

What are the key properties of 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 399.57 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 3336387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).