2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine

C21H23NS — CID 139563257

IUPAC2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
SMILESC=C(CCC(=C)c1ncccc1C)c1ccc2c(c1)SCCC2
InChIInChI=1S/C21H23NS/c1-15(8-9-17(3)21-16(2)6-4-12-22-21)19-11-10-18-7-5-13-23-20(18)14-19/h4,6,10-12,14H,1,3,5,7-9,13H2,2H3
InChIKeyLWNRVNGUGQMZGM-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.94
Rot. Bonds5

About 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine

2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine (PubChem CID 139563257) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
PubChem CID139563257
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
SMILESC=C(CCC(=C)c1ncccc1C)c1ccc2c(c1)SCCC2
InChIInChI=1S/C21H23NS/c1-15(8-9-17(3)21-16(2)6-4-12-22-21)19-11-10-18-7-5-13-23-20(18)14-19/h4,6,10-12,14H,1,3,5,7-9,13H2,2H3
InChIKeyLWNRVNGUGQMZGM-UHFFFAOYSA-N
XLogP5.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(2,3-dihydro-1H-inden-5-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
CID 139563308
7-[5-(3-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
CID 139563181
7-(5-thiophen-2-ylhexa-1,5-dien-2-yl)-3,4-dihydro-2H-thiochromene
CID 139563188
1-[2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]phenyl]-N,N-dimethylmethanamine
CID 139563389
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
3-[5-(2,3-dihydro-1H-inden-5-yl)hexa-1,5-dien-2-yl]pyridine
CID 139563091
2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine
CID 139563388
2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]pyrimidine
CID 139563355
5-[5-(3-fluoro-2-pyridinyl)hexa-1,5-dien-2-yl]-1H-indazole
CID 139563370
6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole
CID 139563239
3,4-dihydro-2H-thiochromene
CID 66971118
2-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylpent-1-en-3-amine
CID 168764138

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine?
The IUPAC name of 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine (CID 139563257) is 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine.
What is the SMILES notation for 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine?
The canonical SMILES for 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine is C=C(CCC(=C)c1ncccc1C)c1ccc2c(c1)SCCC2.
What is the InChIKey of 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine?
The InChIKey is LWNRVNGUGQMZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-15(8-9-17(3)21-16(2)6-4-12-22-21)19-11-10-18-7-5-13-23-20(18)14-19/h4,6,10-12,14H,1,3,5,7-9,13H2,2H3.
What are the key properties of 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine?
2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine has a molecular weight of 321.49 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine is sourced from PubChem (CID 139563257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).