2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid

C18H15ClFNO4S — CID 69155873

IUPAC2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc(C2NC(CC(=O)O)C(=O)Sc3ccc(Cl)cc32)c1F
InChIInChI=1S/C18H15ClFNO4S/c1-25-13-4-2-3-10(16(13)20)17-11-7-9(19)5-6-14(11)26-18(24)12(21-17)8-15(22)23/h2-7,12,17,21H,8H2,1H3,(H,22,23)
InChIKeyNJOLLUWYKBMVQK-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.64
Rot. Bonds4

About 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid

2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid (PubChem CID 69155873) has the molecular formula C18H15ClFNO4S and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid
PubChem CID69155873
Molecular FormulaC18H15ClFNO4S
Molecular Weight395.84 g/mol
Exact Mass395.04
IUPAC Name2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc(C2NC(CC(=O)O)C(=O)Sc3ccc(Cl)cc32)c1F
InChIInChI=1S/C18H15ClFNO4S/c1-25-13-4-2-3-10(16(13)20)17-11-7-9(19)5-6-14(11)26-18(24)12(21-17)8-15(22)23/h2-7,12,17,21H,8H2,1H3,(H,22,23)
InChIKeyNJOLLUWYKBMVQK-UHFFFAOYSA-N
XLogP3.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 143455449
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919061
ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 87623660
2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68925077
(2-amino-5-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 90097176
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
2-[7-chloro-5-(2,6-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919343
2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 87623237
(2-bromo-4-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 114025571
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924800
propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924151
bis(2-fluoro-3-methoxyphenyl)methanone
CID 70479796

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid (CID 69155873) is 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid is COc1cccc(C2NC(CC(=O)O)C(=O)Sc3ccc(Cl)cc32)c1F.
What is the InChIKey of 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid?
The InChIKey is NJOLLUWYKBMVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4S/c1-25-13-4-2-3-10(16(13)20)17-11-7-9(19)5-6-14(11)26-18(24)12(21-17)8-15(22)23/h2-7,12,17,21H,8H2,1H3,(H,22,23).
What are the key properties of 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid?
2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid has a molecular weight of 395.84 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 69155873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).