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

C17H18ClN5OS2 — CID 996368

IUPAC4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Cl
InChIInChI=1S/C17H18ClN5OS2/c1-8-4-5-10-11(7-19)16(26-12(10)6-8)21-17(25)20-15(24)14-13(18)9(2)22-23(14)3/h8H,4-6H2,1-3H3,(H2,20,21,24,25)/t8-/m1/s1
InChIKeyDVMHBTHADIGWQJ-MRVPVSSYSA-N
MW407.95 g/mol
LogP3.57
Rot. Bonds2

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

4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 996368) has the molecular formula C17H18ClN5OS2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID996368
Molecular FormulaC17H18ClN5OS2
Molecular Weight407.95 g/mol
Exact Mass407.06
IUPAC Name4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Cl
InChIInChI=1S/C17H18ClN5OS2/c1-8-4-5-10-11(7-19)16(26-12(10)6-8)21-17(25)20-15(24)14-13(18)9(2)22-23(14)3/h8H,4-6H2,1-3H3,(H2,20,21,24,25)/t8-/m1/s1
InChIKeyDVMHBTHADIGWQJ-MRVPVSSYSA-N
XLogP3.57
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide
CID 40640709
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 40647592
N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 954643
3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide
CID 30401325
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
N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3132672
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 812570
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
CID 40640722
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1023141
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 51390617
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 4772966
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (CID 996368) is 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Cl.
What is the InChIKey of 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is DVMHBTHADIGWQJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H18ClN5OS2/c1-8-4-5-10-11(7-19)16(26-12(10)6-8)21-17(25)20-15(24)14-13(18)9(2)22-23(14)3/h8H,4-6H2,1-3H3,(H2,20,21,24,25)/t8-/m1/s1.
What are the key properties of 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 407.95 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 996368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).