3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde

C28H19NO2S2 — CID 173466059

IUPAC3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2cc1C(=O)/C=C\c1ccc(N(c2cccs2)c2cccs2)cc1
InChIInChI=1S/C28H19NO2S2/c30-19-23-17-21-5-1-2-6-22(21)18-25(23)26(31)14-11-20-9-12-24(13-10-20)29(27-7-3-15-32-27)28-8-4-16-33-28/h1-19H/b14-11-
InChIKeyWRVLYBHCSJMYSP-KAMYIIQDSA-N
MW465.60 g/mol
LogP8.14
Rot. Bonds7

About 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde

3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde (PubChem CID 173466059) has the molecular formula C28H19NO2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
PubChem CID173466059
Molecular FormulaC28H19NO2S2
Molecular Weight465.60 g/mol
Exact Mass465.09
IUPAC Name3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2cc1C(=O)/C=C\c1ccc(N(c2cccs2)c2cccs2)cc1
InChIInChI=1S/C28H19NO2S2/c30-19-23-17-21-5-1-2-6-22(21)18-25(23)26(31)14-11-20-9-12-24(13-10-20)29(27-7-3-15-32-27)28-8-4-16-33-28/h1-19H/b14-11-
InChIKeyWRVLYBHCSJMYSP-KAMYIIQDSA-N
XLogP8.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The IUPAC name of 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde (CID 173466059) is 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde.
What is the SMILES notation for 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The canonical SMILES for 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde is O=Cc1cc2ccccc2cc1C(=O)/C=C\c1ccc(N(c2cccs2)c2cccs2)cc1.
What is the InChIKey of 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The InChIKey is WRVLYBHCSJMYSP-KAMYIIQDSA-N. The full InChI is InChI=1S/C28H19NO2S2/c30-19-23-17-21-5-1-2-6-22(21)18-25(23)26(31)14-11-20-9-12-24(13-10-20)29(27-7-3-15-32-27)28-8-4-16-33-28/h1-19H/b14-11-.
What are the key properties of 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde has a molecular weight of 465.60 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 173466059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).