[3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

C24H26N6O3S — CID 143626229

About [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

[3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 143626229) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 143626229
• Molecular Formula: C24H26N6O3S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.18
• IUPAC Name: [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• SMILES: C=CC(/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)nn1C)C2)=C\N=C
• InChI: InChI=1S/C24H26N6O3S/c1-5-16(13-26-3)6-9-22(31)28-23-20(12-25)19-8-7-18(11-21(19)34-23)33-24(32)27-14-17-10-15(2)29-30(17)4/h5-6,9-10,13,18H,1,3,7-8,11,14H2,2,4H3,(H,27,32)(H,28,31)/b9-6+,16-13+
• InChIKey: HUUTWLVXQQRUAT-WFCWMHMYSA-N
• XLogP: 3.71
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 143626229) is [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

What is the SMILES notation for [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is C=CC(/C=C/C(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)nn1C)C2)=C\N=C.

What is the InChIKey of [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The InChIKey is HUUTWLVXQQRUAT-WFCWMHMYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-5-16(13-26-3)6-9-22(31)28-23-20(12-25)19-8-7-18(11-21(19)34-23)33-24(32)27-14-17-10-15(2)29-30(17)4/h5-6,9-10,13,18H,1,3,7-8,11,14H2,2,4H3,(H,27,32)(H,28,31)/b9-6+,16-13+.

What are the key properties of [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

[3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 478.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 143626229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).