5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

C18H15NO3S — CID 24858980

IUPAC5-methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C(C(=CC=C1C2=CC=CS2)C=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChIInChI=1S/C18H15NO3S/c1-12-16(17-3-2-10-23-17)9-6-14(11-20)18(12)13-4-7-15(8-5-13)19(21)22/h2-12,18H,1H3
InChIKeyVEUIHRBBGJVNNE-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.90
Rot. Bonds3

About 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24858980) has the molecular formula C18H15NO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is 5-methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24858980
Molecular FormulaC18H15NO3S
Molecular Weight325.40 g/mol
Exact Mass325.08
IUPAC Name5-methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C(C(=CC=C1C2=CC=CS2)C=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChIInChI=1S/C18H15NO3S/c1-12-16(17-3-2-10-23-17)9-6-14(11-20)18(12)13-4-7-15(8-5-13)19(21)22/h2-12,18H,1H3
InChIKeyVEUIHRBBGJVNNE-UHFFFAOYSA-N
XLogP3.90
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity529

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Nitrophenyl)-3-(2-thienyl)-2-propen-1-one
CID 5377530
3-(4-Nitrophenyl)-1-(2-thienyl)-2-propen-1-one
CID 6111883
5-(3-Nitrophenyl)thiophene-2-carbaldehyde
CID 390173
5-(4-Nitrophenyl)thiophene-2-carbaldehyde
CID 4739601
(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 127032202
6-[4-(Dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24858817
6-(4-Nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24858818
6-[4-(Dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24858979
(3-Nitrophenyl)-thiophen-2-ylmethanone
CID 348407
2-(4-Nitrobenzoyl)thiophene
CID 574240
(2E)-3-(5-Methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5345438
1-[5-(2-Nitrophenyl)thiophen-2-yl]ethan-1-one
CID 2560595

Frequently Asked Questions

What is the IUPAC name of 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (CID 24858980) is 5-methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is CC1C(C(=CC=C1C2=CC=CS2)C=O)C3=CC=C(C=C3)[N+](=O)[O-].
What is the InChIKey of 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is VEUIHRBBGJVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12-16(17-3-2-10-23-17)9-6-14(11-20)18(12)13-4-7-15(8-5-13)19(21)22/h2-12,18H,1H3.
What are the key properties of 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 325.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Methyl-6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24858980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).