5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide

C28H32F2N4O2S — CID 143627151

IUPAC5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide
SMILESC=C(CN1/C(=C\C)CSC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC(C(=O)NC=O)(N(C)C)C2
InChIInChI=1S/C28H32F2N4O2S/c1-5-25-15-37-16-26(20-8-22(29)11-23(30)9-20)34(25)14-18(2)32-24-7-6-19-12-28(33(3)4,13-21(19)10-24)27(36)31-17-35/h5-11,17,26,32H,2,12-16H2,1,3-4H3,(H,31,35,36)/b25-5-/t26-,28?/m0/s1
InChIKeyIRPONLPNWKPSNQ-KGZMNWPQSA-N
MW526.65 g/mol
LogP4.26
Rot. Bonds8

About 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide

5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide (PubChem CID 143627151) has the molecular formula C28H32F2N4O2S and a molecular weight of 526.65 g/mol. Its IUPAC name is 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide
PubChem CID143627151
Molecular FormulaC28H32F2N4O2S
Molecular Weight526.65 g/mol
Exact Mass526.22
IUPAC Name5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide
SMILESC=C(CN1/C(=C\C)CSC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC(C(=O)NC=O)(N(C)C)C2
InChIInChI=1S/C28H32F2N4O2S/c1-5-25-15-37-16-26(20-8-22(29)11-23(30)9-20)34(25)14-18(2)32-24-7-6-19-12-28(33(3)4,13-21(19)10-24)27(36)31-17-35/h5-11,17,26,32H,2,12-16H2,1,3-4H3,(H,31,35,36)/b25-5-/t26-,28?/m0/s1
InChIKeyIRPONLPNWKPSNQ-KGZMNWPQSA-N
XLogP4.26
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide?
The IUPAC name of 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide (CID 143627151) is 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide is C=C(CN1/C(=C\C)CSC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC(C(=O)NC=O)(N(C)C)C2.
What is the InChIKey of 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide?
The InChIKey is IRPONLPNWKPSNQ-KGZMNWPQSA-N. The full InChI is InChI=1S/C28H32F2N4O2S/c1-5-25-15-37-16-26(20-8-22(29)11-23(30)9-20)34(25)14-18(2)32-24-7-6-19-12-28(33(3)4,13-21(19)10-24)27(36)31-17-35/h5-11,17,26,32H,2,12-16H2,1,3-4H3,(H,31,35,36)/b25-5-/t26-,28?/m0/s1.
What are the key properties of 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide?
5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide has a molecular weight of 526.65 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3R,5Z)-3-(3,5-difluorophenyl)-5-ethylidenethiomorpholin-4-yl]prop-1-en-2-ylamino]-2-(dimethylamino)-N-formyl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 143627151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).