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

C21H20Cl2N2S2 — CID 156810308

IUPACbuta-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
SMILESC=CC=C.CN1Cc2sc(Cl)cc2C(c2ccsc2-c2cccnc2Cl)C1
InChIInChI=1S/C17H14Cl2N2S2.C4H6/c1-21-8-13(12-7-15(18)23-14(12)9-21)10-4-6-22-16(10)11-3-2-5-20-17(11)19;1-3-4-2/h2-7,13H,8-9H2,1H3;3-4H,1-2H2
InChIKeyJYUNVUIETRZNDS-UHFFFAOYSA-N
MW435.45 g/mol
LogP7.11
Rot. Bonds3

About 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

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 (PubChem CID 156810308) has the molecular formula C21H20Cl2N2S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebuta-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
PubChem CID156810308
Molecular FormulaC21H20Cl2N2S2
Molecular Weight435.45 g/mol
Exact Mass434.04
IUPAC Namebuta-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
SMILESC=CC=C.CN1Cc2sc(Cl)cc2C(c2ccsc2-c2cccnc2Cl)C1
InChIInChI=1S/C17H14Cl2N2S2.C4H6/c1-21-8-13(12-7-15(18)23-14(12)9-21)10-4-6-22-16(10)11-3-2-5-20-17(11)19;1-3-4-2/h2-7,13H,8-9H2,1H3;3-4H,1-2H2
InChIKeyJYUNVUIETRZNDS-UHFFFAOYSA-N
XLogP7.11
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C.CN1Cc2sc(Cl)cc2C(c2ccsc2-c2cccnc2Cl)C1.
What is the InChIKey of 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?
The InChIKey is JYUNVUIETRZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2S2.C4H6/c1-21-8-13(12-7-15(18)23-14(12)9-21)10-4-6-22-16(10)11-3-2-5-20-17(11)19;1-3-4-2/h2-7,13H,8-9H2,1H3;3-4H,1-2H2.
What are the key properties of 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?
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 has a molecular weight of 435.45 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156810308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).