N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine

C24H20N2S — CID 90832971

IUPACN-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine
SMILESC=CC=CC(=C)N(C)c1cc2c(sc3ccccc32)c(-c2ccccc2)n1
InChIInChI=1S/C24H20N2S/c1-4-5-11-17(2)26(3)22-16-20-19-14-9-10-15-21(19)27-24(20)23(25-22)18-12-7-6-8-13-18/h4-16H,1-2H2,3H3
InChIKeyIAGXNIUQVCFNTH-UHFFFAOYSA-N
MW368.51 g/mol
LogP6.81
Rot. Bonds5

About N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine

N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine (PubChem CID 90832971) has the molecular formula C24H20N2S and a molecular weight of 368.51 g/mol. Its IUPAC name is N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine.

Molecular Properties

Compound NameN-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine
PubChem CID90832971
Molecular FormulaC24H20N2S
Molecular Weight368.51 g/mol
Exact Mass368.13
IUPAC NameN-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine
SMILESC=CC=CC(=C)N(C)c1cc2c(sc3ccccc32)c(-c2ccccc2)n1
InChIInChI=1S/C24H20N2S/c1-4-5-11-17(2)26(3)22-16-20-19-14-9-10-15-21(19)27-24(20)23(25-22)18-12-7-6-8-13-18/h4-16H,1-2H2,3H3
InChIKeyIAGXNIUQVCFNTH-UHFFFAOYSA-N
XLogP6.81
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
20-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]benzo[10]annulen-5-yl]-24,24-dimethyl-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 130212078
2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine
CID 142519317
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425240
6-[12-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-2,3-dihydrobenzo[10]annulen-5-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212932
2-[1-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-ethenyl-1-benzofuran-3-yl]ethenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162457232
2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole
CID 166736645
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 154595799
6-(4-dibenzothiophen-4-ylphenyl)-2,3-diphenylquinoxaline
CID 165098690

Frequently Asked Questions

What is the IUPAC name of N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine?
The IUPAC name of N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine (CID 90832971) is N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine.
What is the SMILES notation for N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine?
The canonical SMILES for N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine is C=CC=CC(=C)N(C)c1cc2c(sc3ccccc32)c(-c2ccccc2)n1.
What is the InChIKey of N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine?
The InChIKey is IAGXNIUQVCFNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2S/c1-4-5-11-17(2)26(3)22-16-20-19-14-9-10-15-21(19)27-24(20)23(25-22)18-12-7-6-8-13-18/h4-16H,1-2H2,3H3.
What are the key properties of N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine?
N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine has a molecular weight of 368.51 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexa-1,3,5-trien-2-yl-N-methyl-1-phenyl-[1]benzothiolo[2,3-c]pyridin-3-amine is sourced from PubChem (CID 90832971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).