ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate

C23H27ClN6O5S2 — CID 139897240

About ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate

ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate (PubChem CID 139897240) has the molecular formula C23H27ClN6O5S2 and a molecular weight of 567.09 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate
• PubChem CID: 139897240
• Molecular Formula: C23H27ClN6O5S2
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.12
• IUPAC Name: ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate
• SMILES: CCOC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CN(C)N(C)C2
• InChI: InChI=1S/C23H27ClN6O5S2/c1-4-35-23(32)18-12-29(37(33,34)20-10-14-9-15(24)5-6-16(14)25-20)7-8-30(18)22(31)21-26-17-11-27(2)28(3)13-19(17)36-21/h5-6,9-10,18,25H,4,7-8,11-13H2,1-3H3
• InChIKey: DJNNMQNOKNKENH-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate?

The IUPAC name of ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate (CID 139897240) is ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate.

What is the SMILES notation for ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate?

The canonical SMILES for ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1nc2c(s1)CN(C)N(C)C2.

What is the InChIKey of ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate?

The InChIKey is DJNNMQNOKNKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O5S2/c1-4-35-23(32)18-12-29(37(33,34)20-10-14-9-15(24)5-6-16(14)25-20)7-8-30(18)22(31)21-26-17-11-27(2)28(3)13-19(17)36-21/h5-6,9-10,18,25H,4,7-8,11-13H2,1-3H3.

What are the key properties of ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate?

ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate has a molecular weight of 567.09 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate is sourced from PubChem (CID 139897240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).