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

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

3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 26020259) has the molecular formula C20H15Cl2N3OS3 and a molecular weight of 480.47 g/mol. Its IUPAC name is 3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name	3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID	26020259
Molecular Formula	C20H15Cl2N3OS3
Molecular Weight	480.47 g/mol
Exact Mass	478.98
IUPAC Name	3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILES	C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1
InChI	InChI=1S/C20H15Cl2N3OS3/c1-9-2-4-11-13(8-23)19(29-14(11)6-9)25-20(27)24-18(26)17-16(22)12-5-3-10(21)7-15(12)28-17/h3,5,7,9H,2,4,6H2,1H3,(H2,24,25,26,27)/t9-/m1/s1
InChIKey	ASPLLWNMXHBBFT-SECBINFHSA-N
XLogP	6.39
TPSA	64.92 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 26020259) is 3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide is C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1.

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

The InChIKey is ASPLLWNMXHBBFT-SECBINFHSA-N. The full InChI is InChI=1S/C20H15Cl2N3OS3/c1-9-2-4-11-13(8-23)19(29-14(11)6-9)25-20(27)24-18(26)17-16(22)12-5-3-10(21)7-15(12)28-17/h3,5,7,9H,2,4,6H2,1H3,(H2,24,25,26,27)/t9-/m1/s1.

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

3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 6.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 26020259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).