trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide

C15H16ClN3O2S — CID 139009706

IUPACtrans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1n[nH]c(=O)c(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)c1C
InChIInChI=1S/C15H16ClN3O2S/c1-7-8(2)18-19-15(21)11(7)6-17-14(20)10-5-9(10)12-3-4-13(16)22-12/h3-4,9-10H,5-6H2,1-2H3,(H,17,20)(H,19,21)/t9-,10-/m1/s1
InChIKeyKPIKOTIZGVGSLO-NXEZZACHSA-N
MW337.83 g/mol
LogP2.52
Rot. Bonds4

About trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 139009706) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide
PubChem CID139009706
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Nametrans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1n[nH]c(=O)c(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)c1C
InChIInChI=1S/C15H16ClN3O2S/c1-7-8(2)18-19-15(21)11(7)6-17-14(20)10-5-9(10)12-3-4-13(16)22-12/h3-4,9-10H,5-6H2,1-2H3,(H,17,20)(H,19,21)/t9-,10-/m1/s1
InChIKeyKPIKOTIZGVGSLO-NXEZZACHSA-N
XLogP2.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide (CID 139009706) is trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide is Cc1n[nH]c(=O)c(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)c1C.
What is the InChIKey of trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is KPIKOTIZGVGSLO-NXEZZACHSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-7-8(2)18-19-15(21)11(7)6-17-14(20)10-5-9(10)12-3-4-13(16)22-12/h3-4,9-10H,5-6H2,1-2H3,(H,17,20)(H,19,21)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 337.83 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139009706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).