tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate

C23H25F2N3O4S2 — CID 67156908

IUPACtert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3sc(S(=O)(=O)Cc4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C23H25F2N3O4S2/c1-23(2,3)32-22(29)28-10-8-27(9-11-28)21-16-13-20(33-19(16)6-7-26-21)34(30,31)14-15-4-5-17(24)18(25)12-15/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyWCJMMPDZYXMKOF-UHFFFAOYSA-N
MW509.60 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 67156908) has the molecular formula C23H25F2N3O4S2 and a molecular weight of 509.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID67156908
Molecular FormulaC23H25F2N3O4S2
Molecular Weight509.60 g/mol
Exact Mass509.13
IUPAC Nametert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3sc(S(=O)(=O)Cc4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C23H25F2N3O4S2/c1-23(2,3)32-22(29)28-10-8-27(9-11-28)21-16-13-20(33-19(16)6-7-26-21)34(30,31)14-15-4-5-17(24)18(25)12-15/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyWCJMMPDZYXMKOF-UHFFFAOYSA-N
XLogP4.61
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate (CID 67156908) is tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccc3sc(S(=O)(=O)Cc4ccc(F)c(F)c4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is WCJMMPDZYXMKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S2/c1-23(2,3)32-22(29)28-10-8-27(9-11-28)21-16-13-20(33-19(16)6-7-26-21)34(30,31)14-15-4-5-17(24)18(25)12-15/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67156908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).