2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid

C24H26F3N3O4S2 — CID 67157257

IUPAC2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2nccc3sc(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)cc23)CCN1C(=O)O
InChIInChI=1S/C24H26F3N3O4S2/c1-23(2,3)19-13-29(10-11-30(19)22(31)32)21-17-12-20(35-18(17)8-9-28-21)36(33,34)14-15-4-6-16(7-5-15)24(25,26)27/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,31,32)
InChIKeyUCLJYRAEIGDYST-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.50
Rot. Bonds4

About 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid (PubChem CID 67157257) has the molecular formula C24H26F3N3O4S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid
PubChem CID67157257
Molecular FormulaC24H26F3N3O4S2
Molecular Weight541.62 g/mol
Exact Mass541.13
IUPAC Name2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2nccc3sc(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)cc23)CCN1C(=O)O
InChIInChI=1S/C24H26F3N3O4S2/c1-23(2,3)19-13-29(10-11-30(19)22(31)32)21-17-12-20(35-18(17)8-9-28-21)36(33,34)14-15-4-6-16(7-5-15)24(25,26)27/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,31,32)
InChIKeyUCLJYRAEIGDYST-UHFFFAOYSA-N
XLogP5.50
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid (CID 67157257) is 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2nccc3sc(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)cc23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is UCLJYRAEIGDYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S2/c1-23(2,3)19-13-29(10-11-30(19)22(31)32)21-17-12-20(35-18(17)8-9-28-21)36(33,34)14-15-4-6-16(7-5-15)24(25,26)27/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,31,32).
What are the key properties of 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 541.62 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67157257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).