[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C18H17Cl2N3O2S2 — CID 56543726

IUPAC[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCS(=O)CC3)cc12
InChIInChI=1S/C18H17Cl2N3O2S2/c1-11-14-9-16(17(24)22-4-6-27(25)7-5-22)26-18(14)23(21-11)10-12-2-3-13(19)8-15(12)20/h2-3,8-9H,4-7,10H2,1H3
InChIKeyDQDMSDQXRCYJLO-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.97
Rot. Bonds3

About [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 56543726) has the molecular formula C18H17Cl2N3O2S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID56543726
Molecular FormulaC18H17Cl2N3O2S2
Molecular Weight442.39 g/mol
Exact Mass441.01
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCS(=O)CC3)cc12
InChIInChI=1S/C18H17Cl2N3O2S2/c1-11-14-9-16(17(24)22-4-6-27(25)7-5-22)26-18(14)23(21-11)10-12-2-3-13(19)8-15(12)20/h2-3,8-9H,4-7,10H2,1H3
InChIKeyDQDMSDQXRCYJLO-UHFFFAOYSA-N
XLogP3.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone 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 [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 56543726) is [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCS(=O)CC3)cc12.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is DQDMSDQXRCYJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2/c1-11-14-9-16(17(24)22-4-6-27(25)7-5-22)26-18(14)23(21-11)10-12-2-3-13(19)8-15(12)20/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 442.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 56543726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).