(Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide

C20H29FN2O2S — CID 89154147

IUPAC(Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide
SMILESC/C=C(\C=C/CNS(=O)C(C)C)C(=O)NC1=CC=C2CC(F)C[C@@]2(C)C1
InChIInChI=1S/C20H29FN2O2S/c1-5-15(7-6-10-22-26(25)14(2)3)19(24)23-18-9-8-16-11-17(21)12-20(16,4)13-18/h5-9,14,17,22H,10-13H2,1-4H3,(H,23,24)/b7-6-,15-5+/t17?,20-,26?/m0/s1
InChIKeyMPGBEYFARPJYIX-XFZQLEOFSA-N
MW380.53 g/mol
LogP3.62
Rot. Bonds7

About (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide

(Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide (PubChem CID 89154147) has the molecular formula C20H29FN2O2S and a molecular weight of 380.53 g/mol. Its IUPAC name is (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide.

Molecular Properties

Compound Name(Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide
PubChem CID89154147
Molecular FormulaC20H29FN2O2S
Molecular Weight380.53 g/mol
Exact Mass380.19
IUPAC Name(Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide
SMILESC/C=C(\C=C/CNS(=O)C(C)C)C(=O)NC1=CC=C2CC(F)C[C@@]2(C)C1
InChIInChI=1S/C20H29FN2O2S/c1-5-15(7-6-10-22-26(25)14(2)3)19(24)23-18-9-8-16-11-17(21)12-20(16,4)13-18/h5-9,14,17,22H,10-13H2,1-4H3,(H,23,24)/b7-6-,15-5+/t17?,20-,26?/m0/s1
InChIKeyMPGBEYFARPJYIX-XFZQLEOFSA-N
XLogP3.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide?
The IUPAC name of (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide (CID 89154147) is (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide.
What is the SMILES notation for (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide?
The canonical SMILES for (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide is C/C=C(\C=C/CNS(=O)C(C)C)C(=O)NC1=CC=C2CC(F)C[C@@]2(C)C1.
What is the InChIKey of (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide?
The InChIKey is MPGBEYFARPJYIX-XFZQLEOFSA-N. The full InChI is InChI=1S/C20H29FN2O2S/c1-5-15(7-6-10-22-26(25)14(2)3)19(24)23-18-9-8-16-11-17(21)12-20(16,4)13-18/h5-9,14,17,22H,10-13H2,1-4H3,(H,23,24)/b7-6-,15-5+/t17?,20-,26?/m0/s1.
What are the key properties of (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide?
(Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide has a molecular weight of 380.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-[(3aR)-2-fluoro-3a-methyl-1,2,3,4-tetrahydroinden-5-yl]-2-ethylidene-5-(propan-2-ylsulfinylamino)pent-3-enamide is sourced from PubChem (CID 89154147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).