2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide

C24H21FN2OS — CID 143817617

IUPAC2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide
SMILESC#CC1=C(/C=C\C)C(c2ccc(F)cc2)=Nc2cc(C(=O)NC(C)C)ccc2S1
InChIInChI=1S/C24H21FN2OS/c1-5-7-19-21(6-2)29-22-13-10-17(24(28)26-15(3)4)14-20(22)27-23(19)16-8-11-18(25)12-9-16/h2,5,7-15H,1,3-4H3,(H,26,28)/b7-5-
InChIKeyMBKXEZCNUIFWLA-ALCCZGGFSA-N
MW404.51 g/mol
LogP5.65
Rot. Bonds4

About 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide

2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide (PubChem CID 143817617) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide
PubChem CID143817617
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide
SMILESC#CC1=C(/C=C\C)C(c2ccc(F)cc2)=Nc2cc(C(=O)NC(C)C)ccc2S1
InChIInChI=1S/C24H21FN2OS/c1-5-7-19-21(6-2)29-22-13-10-17(24(28)26-15(3)4)14-20(22)27-23(19)16-8-11-18(25)12-9-16/h2,5,7-15H,1,3-4H3,(H,26,28)/b7-5-
InChIKeyMBKXEZCNUIFWLA-ALCCZGGFSA-N
XLogP5.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide (CID 143817617) is 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide is C#CC1=C(/C=C\C)C(c2ccc(F)cc2)=Nc2cc(C(=O)NC(C)C)ccc2S1.
What is the InChIKey of 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide?
The InChIKey is MBKXEZCNUIFWLA-ALCCZGGFSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-5-7-19-21(6-2)29-22-13-10-17(24(28)26-15(3)4)14-20(22)27-23(19)16-8-11-18(25)12-9-16/h2,5,7-15H,1,3-4H3,(H,26,28)/b7-5-.
What are the key properties of 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide?
2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-(4-fluorophenyl)-N-propan-2-yl-3-[(Z)-prop-1-enyl]-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 143817617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).