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

C22H20N4O2S2 — CID 4263716

IUPACN-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C22H20N4O2S2/c1-12-8-9-15-16(11-23)21(30-17(15)10-12)25-22(29)24-20(27)18-13(2)28-26-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H2,24,25,27,29)
InChIKeyYHHQZLFZISHRPF-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.83
Rot. Bonds3

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

N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 4263716) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID4263716
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC NameN-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C22H20N4O2S2/c1-12-8-9-15-16(11-23)21(30-17(15)10-12)25-22(29)24-20(27)18-13(2)28-26-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H2,24,25,27,29)
InChIKeyYHHQZLFZISHRPF-UHFFFAOYSA-N
XLogP4.83
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 4263716) is N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is YHHQZLFZISHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-12-8-9-15-16(11-23)21(30-17(15)10-12)25-22(29)24-20(27)18-13(2)28-26-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H2,24,25,27,29).
What are the key properties of N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4263716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).