tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C52H47F3N6O8S2 — CID 159241507

IUPACtert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.O=C(O)C(F)(F)F.O=C(O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C27H27N3O3S.C23H19N3O3S.C2HF3O2/c1-27(2,3)33-25(31)13-14-29-26(32)23-15-21-22(16-28-17-24(21)34-23)30-20-11-9-19(10-12-20)18-7-5-4-6-8-18;27-22(28)10-11-25-23(29)20-12-18-19(13-24-14-21(18)30-20)26-17-8-6-16(7-9-17)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h4-12,15-17,30H,13-14H2,1-3H3,(H,29,32);1-9,12-14,26H,10-11H2,(H,25,29)(H,27,28);(H,6,7)
InChIKeyJZVWNASJWOBJGM-UHFFFAOYSA-N
MW1005.11 g/mol
LogP11.71
Rot. Bonds14

About tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159241507) has the molecular formula C52H47F3N6O8S2 and a molecular weight of 1005.11 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID159241507
Molecular FormulaC52H47F3N6O8S2
Molecular Weight1005.11 g/mol
Exact Mass1004.28
IUPAC Nametert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.O=C(O)C(F)(F)F.O=C(O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C27H27N3O3S.C23H19N3O3S.C2HF3O2/c1-27(2,3)33-25(31)13-14-29-26(32)23-15-21-22(16-28-17-24(21)34-23)30-20-11-9-19(10-12-20)18-7-5-4-6-8-18;27-22(28)10-11-25-23(29)20-12-18-19(13-24-14-21(18)30-20)26-17-8-6-16(7-9-17)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h4-12,15-17,30H,13-14H2,1-3H3,(H,29,32);1-9,12-14,26H,10-11H2,(H,25,29)(H,27,28);(H,6,7)
InChIKeyJZVWNASJWOBJGM-UHFFFAOYSA-N
XLogP11.71
TPSA208.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.11
LogP ≤ 511.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 159241507) is tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.O=C(O)C(F)(F)F.O=C(O)CCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JZVWNASJWOBJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S.C23H19N3O3S.C2HF3O2/c1-27(2,3)33-25(31)13-14-29-26(32)23-15-21-22(16-28-17-24(21)34-23)30-20-11-9-19(10-12-20)18-7-5-4-6-8-18;27-22(28)10-11-25-23(29)20-12-18-19(13-24-14-21(18)30-20)26-17-8-6-16(7-9-17)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h4-12,15-17,30H,13-14H2,1-3H3,(H,29,32);1-9,12-14,26H,10-11H2,(H,25,29)(H,27,28);(H,6,7).
What are the key properties of tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1005.11 g/mol, XLogP of 11.71, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoate;3-[[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159241507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).