3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid

C29H26ClFN2O3S — CID 134273205

IUPAC3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N(CCC(=O)O)c4ccc(F)cc4)cc3Cl)c2)ccn1
InChIInChI=1S/C29H26ClFN2O3S/c1-29(2,3)26-16-18(10-12-32-26)20-15-25(37-17-20)23-9-4-19(14-24(23)30)28(36)33(13-11-27(34)35)22-7-5-21(31)6-8-22/h4-10,12,14-17H,11,13H2,1-3H3,(H,34,35)
InChIKeyRDXLZDYMKHEKFJ-UHFFFAOYSA-N
MW537.06 g/mol
LogP7.69
Rot. Bonds7

About 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid

3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid (PubChem CID 134273205) has the molecular formula C29H26ClFN2O3S and a molecular weight of 537.06 g/mol. Its IUPAC name is 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid
PubChem CID134273205
Molecular FormulaC29H26ClFN2O3S
Molecular Weight537.06 g/mol
Exact Mass536.13
IUPAC Name3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N(CCC(=O)O)c4ccc(F)cc4)cc3Cl)c2)ccn1
InChIInChI=1S/C29H26ClFN2O3S/c1-29(2,3)26-16-18(10-12-32-26)20-15-25(37-17-20)23-9-4-19(14-24(23)30)28(36)33(13-11-27(34)35)22-7-5-21(31)6-8-22/h4-10,12,14-17H,11,13H2,1-3H3,(H,34,35)
InChIKeyRDXLZDYMKHEKFJ-UHFFFAOYSA-N
XLogP7.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid?
The IUPAC name of 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid (CID 134273205) is 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid.
What is the SMILES notation for 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid?
The canonical SMILES for 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid is CC(C)(C)c1cc(-c2csc(-c3ccc(C(=O)N(CCC(=O)O)c4ccc(F)cc4)cc3Cl)c2)ccn1.
What is the InChIKey of 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid?
The InChIKey is RDXLZDYMKHEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2O3S/c1-29(2,3)26-16-18(10-12-32-26)20-15-25(37-17-20)23-9-4-19(14-24(23)30)28(36)33(13-11-27(34)35)22-7-5-21(31)6-8-22/h4-10,12,14-17H,11,13H2,1-3H3,(H,34,35).
What are the key properties of 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid?
3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid has a molecular weight of 537.06 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorobenzoyl]-4-fluoroanilino)propanoic acid is sourced from PubChem (CID 134273205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).