ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate

C40H56Cl2N2O6S2 — CID 161323749

IUPACethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate
SMILESC=CCC(Cc1ccc(Cl)cc1)N(CC(=C)C(=O)OCC)S(=O)C(C)(C)C.CCOC(=O)C1=CCC(Cc2ccc(Cl)cc2)N(S(=O)C(C)(C)C)C1
InChIInChI=1S/C21H30ClNO3S.C19H26ClNO3S/c1-7-9-19(14-17-10-12-18(22)13-11-17)23(27(25)21(4,5)6)15-16(3)20(24)26-8-2;1-5-24-18(22)15-8-11-17(12-14-6-9-16(20)10-7-14)21(13-15)25(23)19(2,3)4/h7,10-13,19H,1,3,8-9,14-15H2,2,4-6H3;6-10,17H,5,11-13H2,1-4H3
InChIKeyVKMLQUCRRLMMBI-UHFFFAOYSA-N
MW795.94 g/mol
LogP8.62
Rot. Bonds15

About ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate

ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate (PubChem CID 161323749) has the molecular formula C40H56Cl2N2O6S2 and a molecular weight of 795.94 g/mol. Its IUPAC name is ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate
PubChem CID161323749
Molecular FormulaC40H56Cl2N2O6S2
Molecular Weight795.94 g/mol
Exact Mass794.30
IUPAC Nameethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate
SMILESC=CCC(Cc1ccc(Cl)cc1)N(CC(=C)C(=O)OCC)S(=O)C(C)(C)C.CCOC(=O)C1=CCC(Cc2ccc(Cl)cc2)N(S(=O)C(C)(C)C)C1
InChIInChI=1S/C21H30ClNO3S.C19H26ClNO3S/c1-7-9-19(14-17-10-12-18(22)13-11-17)23(27(25)21(4,5)6)15-16(3)20(24)26-8-2;1-5-24-18(22)15-8-11-17(12-14-6-9-16(20)10-7-14)21(13-15)25(23)19(2,3)4/h7,10-13,19H,1,3,8-9,14-15H2,2,4-6H3;6-10,17H,5,11-13H2,1-4H3
InChIKeyVKMLQUCRRLMMBI-UHFFFAOYSA-N
XLogP8.62
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.94
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate (CID 161323749) is ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate is C=CCC(Cc1ccc(Cl)cc1)N(CC(=C)C(=O)OCC)S(=O)C(C)(C)C.CCOC(=O)C1=CCC(Cc2ccc(Cl)cc2)N(S(=O)C(C)(C)C)C1.
What is the InChIKey of ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate?
The InChIKey is VKMLQUCRRLMMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO3S.C19H26ClNO3S/c1-7-9-19(14-17-10-12-18(22)13-11-17)23(27(25)21(4,5)6)15-16(3)20(24)26-8-2;1-5-24-18(22)15-8-11-17(12-14-6-9-16(20)10-7-14)21(13-15)25(23)19(2,3)4/h7,10-13,19H,1,3,8-9,14-15H2,2,4-6H3;6-10,17H,5,11-13H2,1-4H3.
What are the key properties of ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate?
ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate has a molecular weight of 795.94 g/mol, XLogP of 8.62, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butylsulfinyl-2-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylate;ethyl 2-[[tert-butylsulfinyl-[1-(4-chlorophenyl)pent-4-en-2-yl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 161323749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).