2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine

C21H21NS — CID 144995517

IUPAC2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine
SMILESCCCC1=CC(C)=CC(c2cccc3c2sc2ccccc23)N1
InChIInChI=1S/C21H21NS/c1-3-7-15-12-14(2)13-19(22-15)18-10-6-9-17-16-8-4-5-11-20(16)23-21(17)18/h4-6,8-13,19,22H,3,7H2,1-2H3
InChIKeyAWPPEQLCAIVSGA-UHFFFAOYSA-N
MW319.47 g/mol
LogP6.33
Rot. Bonds3

About 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine

2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine (PubChem CID 144995517) has the molecular formula C21H21NS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine
PubChem CID144995517
Molecular FormulaC21H21NS
Molecular Weight319.47 g/mol
Exact Mass319.14
IUPAC Name2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine
SMILESCCCC1=CC(C)=CC(c2cccc3c2sc2ccccc23)N1
InChIInChI=1S/C21H21NS/c1-3-7-15-12-14(2)13-19(22-15)18-10-6-9-17-16-8-4-5-11-20(16)23-21(17)18/h4-6,8-13,19,22H,3,7H2,1-2H3
InChIKeyAWPPEQLCAIVSGA-UHFFFAOYSA-N
XLogP6.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclopropyldibenzothiophene
CID 54752889
N-ethyldibenzothiophen-4-amine
CID 166464988
ethane;4-ethyldibenzothiophene
CID 123227550
4-[3,5-di(dibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]dibenzothiophene
CID 144725280
18,19-dipropyl-11,16,21,26-tetrathianonacyclo[18.14.0.02,17.03,15.04,12.05,10.022,34.025,33.027,32]tetratriaconta-1(20),2(17),3(15),4(12),5,7,9,13,18,22(34),23,25(33),27,29,31-pentadecaene
CID 132568977
2-dibenzothiophen-4-yl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270113
3-propyl-1-benzothiophen-2-ol
CID 69483518
2,3-dipropylthiochromen-4-one
CID 101499421
4-butan-2-yldibenzothiophene
CID 59503099
2-dibenzothiophen-4-yl-4-phenyl-1-azonia-3-azanidacyclobutane
CID 144963869
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
12-(3-dibenzothiophen-4-yl-1,2,3,4-tetrahydroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145021189

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine (CID 144995517) is 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine is CCCC1=CC(C)=CC(c2cccc3c2sc2ccccc23)N1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine?
The InChIKey is AWPPEQLCAIVSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NS/c1-3-7-15-12-14(2)13-19(22-15)18-10-6-9-17-16-8-4-5-11-20(16)23-21(17)18/h4-6,8-13,19,22H,3,7H2,1-2H3.
What are the key properties of 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine?
2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine has a molecular weight of 319.47 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-methyl-6-propyl-1,2-dihydropyridine is sourced from PubChem (CID 144995517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).