tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate

C24H29ClN4O6S2 — CID 67157136

IUPACtert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(NS(=O)(=O)c2cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nccc3s2)c(OC)cc1Cl
InChIInChI=1S/C24H29ClN4O6S2/c1-24(2,3)35-23(30)29-10-8-28(9-11-29)22-15-12-21(36-20(15)6-7-26-22)37(31,32)27-17-14-18(33-4)16(25)13-19(17)34-5/h6-7,12-14,27H,8-11H2,1-5H3
InChIKeyWGYKCVMQILEKCE-UHFFFAOYSA-N
MW569.11 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 67157136) has the molecular formula C24H29ClN4O6S2 and a molecular weight of 569.11 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID67157136
Molecular FormulaC24H29ClN4O6S2
Molecular Weight569.11 g/mol
Exact Mass568.12
IUPAC Nametert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(NS(=O)(=O)c2cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nccc3s2)c(OC)cc1Cl
InChIInChI=1S/C24H29ClN4O6S2/c1-24(2,3)35-23(30)29-10-8-28(9-11-29)22-15-12-21(36-20(15)6-7-26-22)37(31,32)27-17-14-18(33-4)16(25)13-19(17)34-5/h6-7,12-14,27H,8-11H2,1-5H3
InChIKeyWGYKCVMQILEKCE-UHFFFAOYSA-N
XLogP4.82
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.11
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate (CID 67157136) is tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate is COc1cc(NS(=O)(=O)c2cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nccc3s2)c(OC)cc1Cl.
What is the InChIKey of tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is WGYKCVMQILEKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O6S2/c1-24(2,3)35-23(30)29-10-8-28(9-11-29)22-15-12-21(36-20(15)6-7-26-22)37(31,32)27-17-14-18(33-4)16(25)13-19(17)34-5/h6-7,12-14,27H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 569.11 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-chloro-2,5-dimethoxyphenyl)sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67157136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).