1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide

C18H14Cl2N4OS2 — CID 78865394

IUPAC1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N(C)c3nccs3)cc12
InChIInChI=1S/C18H14Cl2N4OS2/c1-10-11-8-15(16(25)23(2)18-21-6-7-26-18)27-17(11)24(22-10)9-12-13(19)4-3-5-14(12)20/h3-8H,9H2,1-2H3
InChIKeyLWPJBAIMGGFSPT-UHFFFAOYSA-N
MW437.38 g/mol
LogP5.49
Rot. Bonds4

About 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide

1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 78865394) has the molecular formula C18H14Cl2N4OS2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID78865394
Molecular FormulaC18H14Cl2N4OS2
Molecular Weight437.38 g/mol
Exact Mass436.00
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N(C)c3nccs3)cc12
InChIInChI=1S/C18H14Cl2N4OS2/c1-10-11-8-15(16(25)23(2)18-21-6-7-26-18)27-17(11)24(22-10)9-12-13(19)4-3-5-14(12)20/h3-8H,9H2,1-2H3
InChIKeyLWPJBAIMGGFSPT-UHFFFAOYSA-N
XLogP5.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 78865394) is 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N(C)c3nccs3)cc12.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is LWPJBAIMGGFSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS2/c1-10-11-8-15(16(25)23(2)18-21-6-7-26-18)27-17(11)24(22-10)9-12-13(19)4-3-5-14(12)20/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 437.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 78865394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).