2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid

C33H30ClF3N6O5S2 — CID 46850940

IUPAC2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESCCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)N)cc2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29ClN6O3S2.C2HF3O2/c1-3-12-36-28-25(15-33)27(20-6-10-24(11-7-20)40-13-14-41-31(39)19(2)35)26(16-34)30(38-28)43-18-23-17-42-29(37-23)21-4-8-22(32)9-5-21;3-2(4,5)1(6)7/h4-11,17,19H,3,12-14,18,35H2,1-2H3,(H,36,38);(H,6,7)/t19-;/m0./s1
InChIKeyBDUFCBTYXVTMEW-FYZYNONXSA-N
MW747.22 g/mol
LogP7.29
Rot. Bonds13

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 46850940) has the molecular formula C33H30ClF3N6O5S2 and a molecular weight of 747.22 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
PubChem CID46850940
Molecular FormulaC33H30ClF3N6O5S2
Molecular Weight747.22 g/mol
Exact Mass746.14
IUPAC Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESCCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)N)cc2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29ClN6O3S2.C2HF3O2/c1-3-12-36-28-25(15-33)27(20-6-10-24(11-7-20)40-13-14-41-31(39)19(2)35)26(16-34)30(38-28)43-18-23-17-42-29(37-23)21-4-8-22(32)9-5-21;3-2(4,5)1(6)7/h4-11,17,19H,3,12-14,18,35H2,1-2H3,(H,36,38);(H,6,7)/t19-;/m0./s1
InChIKeyBDUFCBTYXVTMEW-FYZYNONXSA-N
XLogP7.29
TPSA184.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.22
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (CID 46850940) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is CCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)N)cc2)c1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is BDUFCBTYXVTMEW-FYZYNONXSA-N. The full InChI is InChI=1S/C31H29ClN6O3S2.C2HF3O2/c1-3-12-36-28-25(15-33)27(20-6-10-24(11-7-20)40-13-14-41-31(39)19(2)35)26(16-34)30(38-28)43-18-23-17-42-29(37-23)21-4-8-22(32)9-5-21;3-2(4,5)1(6)7/h4-11,17,19H,3,12-14,18,35H2,1-2H3,(H,36,38);(H,6,7)/t19-;/m0./s1.
What are the key properties of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 747.22 g/mol, XLogP of 7.29, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46850940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).