3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol

C24H39ClN2O3S2 — CID 142885440

IUPAC3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol
SMILESC=CCCl.CC/C=C(\C)C(O)c1c(NC)sc2c1CCSC2.O=CCN1CCCC(O)C1
InChIInChI=1S/C14H21NOS2.C7H13NO2.C3H5Cl/c1-4-5-9(2)13(16)12-10-6-7-17-8-11(10)18-14(12)15-3;9-5-4-8-3-1-2-7(10)6-8;1-2-3-4/h5,13,15-16H,4,6-8H2,1-3H3;5,7,10H,1-4,6H2;2H,1,3H2/b9-5+;;
InChIKeyLAQVUKOLCKDFEX-KJDUPKRESA-N
MW503.17 g/mol
LogP5.02
Rot. Bonds7

About 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol

3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol (PubChem CID 142885440) has the molecular formula C24H39ClN2O3S2 and a molecular weight of 503.17 g/mol. Its IUPAC name is 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol
PubChem CID142885440
Molecular FormulaC24H39ClN2O3S2
Molecular Weight503.17 g/mol
Exact Mass502.21
IUPAC Name3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol
SMILESC=CCCl.CC/C=C(\C)C(O)c1c(NC)sc2c1CCSC2.O=CCN1CCCC(O)C1
InChIInChI=1S/C14H21NOS2.C7H13NO2.C3H5Cl/c1-4-5-9(2)13(16)12-10-6-7-17-8-11(10)18-14(12)15-3;9-5-4-8-3-1-2-7(10)6-8;1-2-3-4/h5,13,15-16H,4,6-8H2,1-3H3;5,7,10H,1-4,6H2;2H,1,3H2/b9-5+;;
InChIKeyLAQVUKOLCKDFEX-KJDUPKRESA-N
XLogP5.02
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.17
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol?
The IUPAC name of 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol (CID 142885440) is 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol.
What is the SMILES notation for 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol?
The canonical SMILES for 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol is C=CCCl.CC/C=C(\C)C(O)c1c(NC)sc2c1CCSC2.O=CCN1CCCC(O)C1.
What is the InChIKey of 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol?
The InChIKey is LAQVUKOLCKDFEX-KJDUPKRESA-N. The full InChI is InChI=1S/C14H21NOS2.C7H13NO2.C3H5Cl/c1-4-5-9(2)13(16)12-10-6-7-17-8-11(10)18-14(12)15-3;9-5-4-8-3-1-2-7(10)6-8;1-2-3-4/h5,13,15-16H,4,6-8H2,1-3H3;5,7,10H,1-4,6H2;2H,1,3H2/b9-5+;;.
What are the key properties of 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol?
3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol has a molecular weight of 503.17 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-1-ene;2-(3-hydroxypiperidin-1-yl)acetaldehyde;(E)-2-methyl-1-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl]pent-2-en-1-ol is sourced from PubChem (CID 142885440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).