(Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine

C22H18F5N3S — CID 145155864

IUPAC(Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine
SMILES[H]/N=C(\C=C(/N)c1ccc(-c2ccc(CCCC)s2)cn1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18F5N3S/c1-2-3-4-12-6-8-16(31-12)11-5-7-15(30-10-11)13(28)9-14(29)17-18(23)20(25)22(27)21(26)19(17)24/h5-10,29H,2-4,28H2,1H3/b13-9-,29-14+
InChIKeyIJEZRBWREXMJNR-BDZUGSQHSA-N
MW451.46 g/mol
LogP6.22
Rot. Bonds7

About (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine

(Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine (PubChem CID 145155864) has the molecular formula C22H18F5N3S and a molecular weight of 451.46 g/mol. Its IUPAC name is (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine
PubChem CID145155864
Molecular FormulaC22H18F5N3S
Molecular Weight451.46 g/mol
Exact Mass451.11
IUPAC Name(Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine
SMILES[H]/N=C(\C=C(/N)c1ccc(-c2ccc(CCCC)s2)cn1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18F5N3S/c1-2-3-4-12-6-8-16(31-12)11-5-7-15(30-10-11)13(28)9-14(29)17-18(23)20(25)22(27)21(26)19(17)24/h5-10,29H,2-4,28H2,1H3/b13-9-,29-14+
InChIKeyIJEZRBWREXMJNR-BDZUGSQHSA-N
XLogP6.22
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-1-imino-4-methylpent-2-en-3-amine
CID 145155858
2-butyl-5-(4-methoxyphenyl)thiophene
CID 101473574
[(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate
CID 145155837
5-(5-butylthiophen-2-yl)-2-[4-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 145155800
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 158835848
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
2-butyl-5-(4-hex-2-enoxyphenyl)thiophene
CID 54517967
2-propyl-5-[4-[4-[4-[4-(5-propylthiophen-2-yl)phenyl]phenyl]phenyl]phenyl]thiophene
CID 139982035
3-(5-hexylthiophen-2-yl)pyridine
CID 122397866
5-(5-butylthiophen-2-yl)-2H-tetrazole
CID 57101676
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine?
The IUPAC name of (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine (CID 145155864) is (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine.
What is the SMILES notation for (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine?
The canonical SMILES for (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine is [H]/N=C(\C=C(/N)c1ccc(-c2ccc(CCCC)s2)cn1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine?
The InChIKey is IJEZRBWREXMJNR-BDZUGSQHSA-N. The full InChI is InChI=1S/C22H18F5N3S/c1-2-3-4-12-6-8-16(31-12)11-5-7-15(30-10-11)13(28)9-14(29)17-18(23)20(25)22(27)21(26)19(17)24/h5-10,29H,2-4,28H2,1H3/b13-9-,29-14+.
What are the key properties of (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine?
(Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine has a molecular weight of 451.46 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine is sourced from PubChem (CID 145155864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).