ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C22H21N5O6S — CID 121030946

IUPACethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cn(C)nc3OC)scc12
InChIInChI=1S/C22H21N5O6S/c1-5-33-22(30)17-15-11-34-20(23-18(28)14-10-26(2)25-19(14)32-4)16(15)21(29)27(24-17)12-6-8-13(31-3)9-7-12/h6-11H,5H2,1-4H3,(H,23,28)
InChIKeyPWJZSOKXFWJERE-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.63
Rot. Bonds7

About ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030946) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030946
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Nameethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cn(C)nc3OC)scc12
InChIInChI=1S/C22H21N5O6S/c1-5-33-22(30)17-15-11-34-20(23-18(28)14-10-26(2)25-19(14)32-4)16(15)21(29)27(24-17)12-6-8-13(31-3)9-7-12/h6-11H,5H2,1-4H3,(H,23,28)
InChIKeyPWJZSOKXFWJERE-UHFFFAOYSA-N
XLogP2.63
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030946) is ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cn(C)nc3OC)scc12.
What is the InChIKey of ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is PWJZSOKXFWJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S/c1-5-33-22(30)17-15-11-34-20(23-18(28)14-10-26(2)25-19(14)32-4)16(15)21(29)27(24-17)12-6-8-13(31-3)9-7-12/h6-11H,5H2,1-4H3,(H,23,28).
What are the key properties of ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 483.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).