5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol

C24H23NOS2 — CID 145446536

IUPAC5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc(-c2ccc(C=O)s2)cc1.CS
InChIInChI=1S/C23H19NOS.CH4S/c1-3-8-19(4-2)24(20-9-6-5-7-10-20)21-13-11-18(12-14-21)23-16-15-22(17-25)26-23;1-2/h3-17H,1-2H2;2H,1H3/b19-8+;
InChIKeyYWNMOVDJNUOBBC-BTSUEJIHSA-N
MW405.59 g/mol
LogP7.17
Rot. Bonds7

About 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol

5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol (PubChem CID 145446536) has the molecular formula C24H23NOS2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol.

Molecular Properties

Compound Name5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol
PubChem CID145446536
Molecular FormulaC24H23NOS2
Molecular Weight405.59 g/mol
Exact Mass405.12
IUPAC Name5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc(-c2ccc(C=O)s2)cc1.CS
InChIInChI=1S/C23H19NOS.CH4S/c1-3-8-19(4-2)24(20-9-6-5-7-10-20)21-13-11-18(12-14-21)23-16-15-22(17-25)26-23;1-2/h3-17H,1-2H2;2H,1H3/b19-8+;
InChIKeyYWNMOVDJNUOBBC-BTSUEJIHSA-N
XLogP7.17
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)benzaldehyde
CID 143629119
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
4-(4-bromophenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 145273368
N-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-N-phenylpyridin-3-amine
CID 142949785
5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 145407631
5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde
CID 138667112
N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E)-penta-2,4-dien-2-yl]-4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4,6-trien-2-yl]aniline
CID 130421401
5-[4-[2-[2-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]thiophene-2-carbaldehyde
CID 141409113
1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine
CID 144980538

Frequently Asked Questions

What is the IUPAC name of 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol?
The IUPAC name of 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol (CID 145446536) is 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol.
What is the SMILES notation for 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol?
The canonical SMILES for 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol is C=C/C=C(\C=C)N(c1ccccc1)c1ccc(-c2ccc(C=O)s2)cc1.CS.
What is the InChIKey of 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol?
The InChIKey is YWNMOVDJNUOBBC-BTSUEJIHSA-N. The full InChI is InChI=1S/C23H19NOS.CH4S/c1-3-8-19(4-2)24(20-9-6-5-7-10-20)21-13-11-18(12-14-21)23-16-15-22(17-25)26-23;1-2/h3-17H,1-2H2;2H,1H3/b19-8+;.
What are the key properties of 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol?
5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol has a molecular weight of 405.59 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]thiophene-2-carbaldehyde;methanethiol is sourced from PubChem (CID 145446536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).