3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide

C19H19ClN2OS — CID 1011643

About 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide

3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide (PubChem CID 1011643) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide
• PubChem CID: 1011643
• Molecular Formula: C19H19ClN2OS
• Molecular Weight: 358.89 g/mol
• Exact Mass: 358.09
• IUPAC Name: 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide
• SMILES: C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2sc3ccccc3c2Cl)C1
• InChI: InChI=1S/C19H19ClN2OS/c1-11(2)13-9-8-12(3)15(10-13)21-22-19(23)18-17(20)14-6-4-5-7-16(14)24-18/h4-8,13H,1,9-10H2,2-3H3,(H,22,23)/t13-/m0/s1
• InChIKey: VBBQSENYELONPP-ZDUSSCGKSA-N
• XLogP: 5.57
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.89
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide (CID 1011643) is 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide is C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2sc3ccccc3c2Cl)C1.

What is the InChIKey of 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide?

The InChIKey is VBBQSENYELONPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-11(2)13-9-8-12(3)15(10-13)21-22-19(23)18-17(20)14-6-4-5-7-16(14)24-18/h4-8,13H,1,9-10H2,2-3H3,(H,22,23)/t13-/m0/s1.

What are the key properties of 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide?

3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 358.89 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1011643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).