ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C24H14ClF6N3O4S — CID 44892972

IUPACethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)scc12
InChIInChI=1S/C24H14ClF6N3O4S/c1-2-38-22(37)18-16-10-39-20(17(16)21(36)34(33-18)15-5-3-4-14(25)9-15)32-19(35)11-6-12(23(26,27)28)8-13(7-11)24(29,30)31/h3-10H,2H2,1H3,(H,32,35)
InChIKeyPHQVKNMCSYOGOQ-UHFFFAOYSA-N
MW589.90 g/mol
LogP6.57
Rot. Bonds5

About ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44892972) has the molecular formula C24H14ClF6N3O4S and a molecular weight of 589.90 g/mol. Its IUPAC name is ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44892972
Molecular FormulaC24H14ClF6N3O4S
Molecular Weight589.90 g/mol
Exact Mass589.03
IUPAC Nameethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)scc12
InChIInChI=1S/C24H14ClF6N3O4S/c1-2-38-22(37)18-16-10-39-20(17(16)21(36)34(33-18)15-5-3-4-14(25)9-15)32-19(35)11-6-12(23(26,27)28)8-13(7-11)24(29,30)31/h3-10H,2H2,1H3,(H,32,35)
InChIKeyPHQVKNMCSYOGOQ-UHFFFAOYSA-N
XLogP6.57
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.90
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818689
ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818923
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819429
ethyl 3-(4-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4641021
ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 53475391
ethyl 3-(3-chlorophenyl)-5-(furan-2-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818989
ethyl 5-[(4-chloro-3-nitrobenzoyl)amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818944
ethyl 5-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4570314
ethyl 3-(3-chlorophenyl)-5-[(2,3-dimethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818917
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819096
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 44892972) is ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)scc12.
What is the InChIKey of ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is PHQVKNMCSYOGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF6N3O4S/c1-2-38-22(37)18-16-10-39-20(17(16)21(36)34(33-18)15-5-3-4-14(25)9-15)32-19(35)11-6-12(23(26,27)28)8-13(7-11)24(29,30)31/h3-10H,2H2,1H3,(H,32,35).
What are the key properties of ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 589.90 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44892972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).