6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde

C27H36N4O2S — CID 143335897

IUPAC6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde
SMILESC=C/C=C(\C)C1CC1C=O.CC.CNc1sc2c(c1C#N)CCN(C(=O)CC1=CC=NCC1)C2
InChIInChI=1S/C16H18N4OS.C9H12O.C2H6/c1-18-16-13(9-17)12-4-7-20(10-14(12)22-16)15(21)8-11-2-5-19-6-3-11;1-3-4-7(2)9-5-8(9)6-10;1-2/h2,5,18H,3-4,6-8,10H2,1H3;3-4,6,8-9H,1,5H2,2H3;1-2H3/b;7-4+;
InChIKeyVFQNCESZPLFCSY-FHVKFMIDSA-N
MW480.68 g/mol
LogP5.32
Rot. Bonds6

About 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde

6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde (PubChem CID 143335897) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde
PubChem CID143335897
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde
SMILESC=C/C=C(\C)C1CC1C=O.CC.CNc1sc2c(c1C#N)CCN(C(=O)CC1=CC=NCC1)C2
InChIInChI=1S/C16H18N4OS.C9H12O.C2H6/c1-18-16-13(9-17)12-4-7-20(10-14(12)22-16)15(21)8-11-2-5-19-6-3-11;1-3-4-7(2)9-5-8(9)6-10;1-2/h2,5,18H,3-4,6-8,10H2,1H3;3-4,6,8-9H,1,5H2,2H3;1-2H3/b;7-4+;
InChIKeyVFQNCESZPLFCSY-FHVKFMIDSA-N
XLogP5.32
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde (CID 143335897) is 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde is C=C/C=C(\C)C1CC1C=O.CC.CNc1sc2c(c1C#N)CCN(C(=O)CC1=CC=NCC1)C2.
What is the InChIKey of 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde?
The InChIKey is VFQNCESZPLFCSY-FHVKFMIDSA-N. The full InChI is InChI=1S/C16H18N4OS.C9H12O.C2H6/c1-18-16-13(9-17)12-4-7-20(10-14(12)22-16)15(21)8-11-2-5-19-6-3-11;1-3-4-7(2)9-5-8(9)6-10;1-2/h2,5,18H,3-4,6-8,10H2,1H3;3-4,6,8-9H,1,5H2,2H3;1-2H3/b;7-4+;.
What are the key properties of 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde?
6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde has a molecular weight of 480.68 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydropyridin-4-yl)acetyl]-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile;ethane;2-[(2E)-penta-2,4-dien-2-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 143335897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).