bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine

C46H46Cl4N4S2 — CID 156810119

IUPACbis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
SMILESC=CC=C.C=CC=C.CN1CCc2cc(Cl)sc2C1.CN1Cc2sc(Cl)cc2C(c2ccccc2-c2cccnc2Cl)C1.Clc1ncccc1-c1ccccc1
InChIInChI=1S/C19H16Cl2N2S.C11H8ClN.C8H10ClNS.2C4H6/c1-23-10-16(15-9-18(20)24-17(15)11-23)13-6-3-2-5-12(13)14-7-4-8-22-19(14)21;12-11-10(7-4-8-13-11)9-5-2-1-3-6-9;1-10-3-2-6-4-8(9)11-7(6)5-10;2*1-3-4-2/h2-9,16H,10-11H2,1H3;1-8H;4H,2-3,5H2,1H3;2*3-4H,1-2H2
InChIKeyCBWOUYYKORXXEM-UHFFFAOYSA-N
MW860.85 g/mol
LogP14.20
Rot. Bonds5

About bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine

bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine (PubChem CID 156810119) has the molecular formula C46H46Cl4N4S2 and a molecular weight of 860.85 g/mol. Its IUPAC name is bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine.

Molecular Properties

Compound Namebis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
PubChem CID156810119
Molecular FormulaC46H46Cl4N4S2
Molecular Weight860.85 g/mol
Exact Mass858.19
IUPAC Namebis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
SMILESC=CC=C.C=CC=C.CN1CCc2cc(Cl)sc2C1.CN1Cc2sc(Cl)cc2C(c2ccccc2-c2cccnc2Cl)C1.Clc1ncccc1-c1ccccc1
InChIInChI=1S/C19H16Cl2N2S.C11H8ClN.C8H10ClNS.2C4H6/c1-23-10-16(15-9-18(20)24-17(15)11-23)13-6-3-2-5-12(13)14-7-4-8-22-19(14)21;12-11-10(7-4-8-13-11)9-5-2-1-3-6-9;1-10-3-2-6-4-8(9)11-7(6)5-10;2*1-3-4-2/h2-9,16H,10-11H2,1H3;1-8H;4H,2-3,5H2,1H3;2*3-4H,1-2H2
InChIKeyCBWOUYYKORXXEM-UHFFFAOYSA-N
XLogP14.20
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.85
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine with MolForge

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Related Compounds

buta-1,3-diene;2-chloro-4-[2-(2-chloro-3-pyridinyl)thiophen-3-yl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 156810308
6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
CID 156810509
buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole
CID 156810577
buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 156810204
2-chloro-6-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 156810232
bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane
CID 156810116
1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140667
N-(aminomethylidene)-2-(2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl)-N'-methylbenzenecarboximidamide;buta-1,3-diene
CID 156810286
1-[(4S)-2-chloro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675765
1-[2-chloro-4-[2-(1-methylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069523
1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810553
1-[(4R)-2-chloro-4-[2-(1-methylpyrazol-3-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675630

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?
The IUPAC name of bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine (CID 156810119) is bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine.
What is the SMILES notation for bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?
The canonical SMILES for bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine is C=CC=C.C=CC=C.CN1CCc2cc(Cl)sc2C1.CN1Cc2sc(Cl)cc2C(c2ccccc2-c2cccnc2Cl)C1.Clc1ncccc1-c1ccccc1.
What is the InChIKey of bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?
The InChIKey is CBWOUYYKORXXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2S.C11H8ClN.C8H10ClNS.2C4H6/c1-23-10-16(15-9-18(20)24-17(15)11-23)13-6-3-2-5-12(13)14-7-4-8-22-19(14)21;12-11-10(7-4-8-13-11)9-5-2-1-3-6-9;1-10-3-2-6-4-8(9)11-7(6)5-10;2*1-3-4-2/h2-9,16H,10-11H2,1H3;1-8H;4H,2-3,5H2,1H3;2*3-4H,1-2H2.
What are the key properties of bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine?
bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine has a molecular weight of 860.85 g/mol, XLogP of 14.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine is sourced from PubChem (CID 156810119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).