4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde

C20H17NO3S — CID 145364688

IUPAC4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde
SMILESCC1(C)CCSc2ccc(C#Cc3ccc(C=O)cc3[N+](=O)[O-])cc21
InChIInChI=1S/C20H17NO3S/c1-20(2)9-10-25-19-8-5-14(11-17(19)20)3-6-16-7-4-15(13-22)12-18(16)21(23)24/h4-5,7-8,11-13H,9-10H2,1-2H3
InChIKeyMXNAWYIFWHEOFR-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.58
Rot. Bonds2

About 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde

4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde (PubChem CID 145364688) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde
PubChem CID145364688
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde
SMILESCC1(C)CCSc2ccc(C#Cc3ccc(C=O)cc3[N+](=O)[O-])cc21
InChIInChI=1S/C20H17NO3S/c1-20(2)9-10-25-19-8-5-14(11-17(19)20)3-6-16-7-4-15(13-22)12-18(16)21(23)24/h4-5,7-8,11-13H,9-10H2,1-2H3
InChIKeyMXNAWYIFWHEOFR-UHFFFAOYSA-N
XLogP4.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
CID 18961746
5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid
CID 19975477
1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone
CID 157266034
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
CID 137404740
2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 158812094
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde (CID 145364688) is 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde is CC1(C)CCSc2ccc(C#Cc3ccc(C=O)cc3[N+](=O)[O-])cc21.
What is the InChIKey of 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde?
The InChIKey is MXNAWYIFWHEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-20(2)9-10-25-19-8-5-14(11-17(19)20)3-6-16-7-4-15(13-22)12-18(16)21(23)24/h4-5,7-8,11-13H,9-10H2,1-2H3.
What are the key properties of 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde?
4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde has a molecular weight of 351.43 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-nitrobenzaldehyde is sourced from PubChem (CID 145364688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).