5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid

C19H25NO3S — CID 68773179

IUPAC5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)c(NC(=O)C23CC4CC2C[C@@H](C4)C3)s1
InChIInChI=1S/C19H25NO3S/c1-18(2,3)14-7-13(16(21)22)15(24-14)20-17(23)19-8-10-4-11(9-19)6-12(19)5-10/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,23)(H,21,22)/t10-,11?,12?,19?/m1/s1
InChIKeyARNXFVPAPPOONN-QNRSAQDGSA-N
MW347.48 g/mol
LogP4.51
Rot. Bonds3

About 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid

5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 68773179) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID68773179
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)c(NC(=O)C23CC4CC2C[C@@H](C4)C3)s1
InChIInChI=1S/C19H25NO3S/c1-18(2,3)14-7-13(16(21)22)15(24-14)20-17(23)19-8-10-4-11(9-19)6-12(19)5-10/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,23)(H,21,22)/t10-,11?,12?,19?/m1/s1
InChIKeyARNXFVPAPPOONN-QNRSAQDGSA-N
XLogP4.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid (CID 68773179) is 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid is CC(C)(C)c1cc(C(=O)O)c(NC(=O)C23CC4CC2C[C@@H](C4)C3)s1.
What is the InChIKey of 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is ARNXFVPAPPOONN-QNRSAQDGSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-18(2,3)14-7-13(16(21)22)15(24-14)20-17(23)19-8-10-4-11(9-19)6-12(19)5-10/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,23)(H,21,22)/t10-,11?,12?,19?/m1/s1.
What are the key properties of 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 347.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 68773179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).