3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide

C19H17Cl2N3O2S2 — CID 30401325

About 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide

3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide (PubChem CID 30401325) has the molecular formula C19H17Cl2N3O2S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 30401325
• Molecular Formula: C19H17Cl2N3O2S2
• Molecular Weight: 454.40 g/mol
• Exact Mass: 453.01
• IUPAC Name: 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide
• SMILES: COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2
• InChI: InChI=1S/C19H17Cl2N3O2S2/c1-9-3-4-11-13(8-22)18(28-15(11)5-9)24-19(27)23-17(25)12-6-10(20)7-14(21)16(12)26-2/h6-7,9H,3-5H2,1-2H3,(H2,23,24,25,27)/t9-/m0/s1
• InChIKey: QZAUQAPCBZGHRT-VIFPVBQESA-N
• XLogP: 5.19
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide (CID 30401325) is 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide.

What is the SMILES notation for 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide?

The canonical SMILES for 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2.

What is the InChIKey of 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide?

The InChIKey is QZAUQAPCBZGHRT-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S2/c1-9-3-4-11-13(8-22)18(28-15(11)5-9)24-19(27)23-17(25)12-6-10(20)7-14(21)16(12)26-2/h6-7,9H,3-5H2,1-2H3,(H2,23,24,25,27)/t9-/m0/s1.

What are the key properties of 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide?

3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 454.40 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 30401325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).