N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene

C21H20N2S — CID 145407808

IUPACN-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene
SMILESC=CC.Cc1ccc(Nc2ccc3c(c2)sc2ncccc23)cc1
InChIInChI=1S/C18H14N2S.C3H6/c1-12-4-6-13(7-5-12)20-14-8-9-15-16-3-2-10-19-18(16)21-17(15)11-14;1-3-2/h2-11,20H,1H3;3H,1H2,2H3
InChIKeyYEAQYKZNARLFTI-UHFFFAOYSA-N
MW332.47 g/mol
LogP6.69
Rot. Bonds2

About N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene

N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene (PubChem CID 145407808) has the molecular formula C21H20N2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene.

Molecular Properties

Compound NameN-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene
PubChem CID145407808
Molecular FormulaC21H20N2S
Molecular Weight332.47 g/mol
Exact Mass332.13
IUPAC NameN-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene
SMILESC=CC.Cc1ccc(Nc2ccc3c(c2)sc2ncccc23)cc1
InChIInChI=1S/C18H14N2S.C3H6/c1-12-4-6-13(7-5-12)20-14-8-9-15-16-3-2-10-19-18(16)21-17(15)11-14;1-3-2/h2-11,20H,1H3;3H,1H2,2H3
InChIKeyYEAQYKZNARLFTI-UHFFFAOYSA-N
XLogP6.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzothiophen-3-ylpyridin-4-amine
CID 137471578
2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine;prop-1-ene
CID 145407652
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine
CID 144963579
6-[3-[3-[3-[3-[8-([1]benzothiolo[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 90250519
N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 166918168
N-(3,5-dimethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435091
5-isoquinolin-3-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168745971
5-N-(4-methylphenyl)quinoline-5,8-diamine
CID 43449531
N-phenanthren-2-yldibenzothiophen-3-amine
CID 166647228
N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 126614110
7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine
CID 122599890
18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 159004430

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene?
The IUPAC name of N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene (CID 145407808) is N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene.
What is the SMILES notation for N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene?
The canonical SMILES for N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene is C=CC.Cc1ccc(Nc2ccc3c(c2)sc2ncccc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene?
The InChIKey is YEAQYKZNARLFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S.C3H6/c1-12-4-6-13(7-5-12)20-14-8-9-15-16-3-2-10-19-18(16)21-17(15)11-14;1-3-2/h2-11,20H,1H3;3H,1H2,2H3.
What are the key properties of N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene?
N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene has a molecular weight of 332.47 g/mol, XLogP of 6.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine;prop-1-ene is sourced from PubChem (CID 145407808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).