tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate

C27H33N3O3S — CID 143017883

IUPACtert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate
SMILESC=CC/C=C(\NC/C=C/C)c1nn(C(=O)OC(C)(C)C)c2cc(COCc3ccccc3)sc12
InChIInChI=1S/C27H33N3O3S/c1-6-8-15-22(28-16-9-7-2)24-25-23(30(29-24)26(31)33-27(3,4)5)17-21(34-25)19-32-18-20-13-11-10-12-14-20/h6-7,9-15,17,28H,1,8,16,18-19H2,2-5H3/b9-7+,22-15-
InChIKeyIAPZBNRSVZCEKB-XZRFUEPHSA-N
MW479.65 g/mol
LogP6.68
Rot. Bonds10

About tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate

tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate (PubChem CID 143017883) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate
PubChem CID143017883
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Nametert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate
SMILESC=CC/C=C(\NC/C=C/C)c1nn(C(=O)OC(C)(C)C)c2cc(COCc3ccccc3)sc12
InChIInChI=1S/C27H33N3O3S/c1-6-8-15-22(28-16-9-7-2)24-25-23(30(29-24)26(31)33-27(3,4)5)17-21(34-25)19-32-18-20-13-11-10-12-14-20/h6-7,9-15,17,28H,1,8,16,18-19H2,2-5H3/b9-7+,22-15-
InChIKeyIAPZBNRSVZCEKB-XZRFUEPHSA-N
XLogP6.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate (CID 143017883) is tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate is C=CC/C=C(\NC/C=C/C)c1nn(C(=O)OC(C)(C)C)c2cc(COCc3ccccc3)sc12.
What is the InChIKey of tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate?
The InChIKey is IAPZBNRSVZCEKB-XZRFUEPHSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-6-8-15-22(28-16-9-7-2)24-25-23(30(29-24)26(31)33-27(3,4)5)17-21(34-25)19-32-18-20-13-11-10-12-14-20/h6-7,9-15,17,28H,1,8,16,18-19H2,2-5H3/b9-7+,22-15-.
What are the key properties of tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate?
tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate has a molecular weight of 479.65 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate is sourced from PubChem (CID 143017883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).