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

C18H15ClFNO4S — CID 143455449

IUPAC2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc([C@H]2SC(CC(=O)O)C(=O)Nc3ccc(Cl)cc32)c1F
InChIInChI=1S/C18H15ClFNO4S/c1-25-13-4-2-3-10(16(13)20)17-11-7-9(19)5-6-12(11)21-18(24)14(26-17)8-15(22)23/h2-7,14,17H,8H2,1H3,(H,21,24)(H,22,23)/t14?,17-/m1/s1
InChIKeyCQCMTZVTVWARKB-FBMWCMRBSA-N
MW395.84 g/mol
LogP4.11
Rot. Bonds4

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

2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (PubChem CID 143455449) has the molecular formula C18H15ClFNO4S and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
PubChem CID143455449
Molecular FormulaC18H15ClFNO4S
Molecular Weight395.84 g/mol
Exact Mass395.04
IUPAC Name2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc([C@H]2SC(CC(=O)O)C(=O)Nc3ccc(Cl)cc32)c1F
InChIInChI=1S/C18H15ClFNO4S/c1-25-13-4-2-3-10(16(13)20)17-11-7-9(19)5-6-12(11)21-18(24)14(26-17)8-15(22)23/h2-7,14,17H,8H2,1H3,(H,21,24)(H,22,23)/t14?,17-/m1/s1
InChIKeyCQCMTZVTVWARKB-FBMWCMRBSA-N
XLogP4.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 87623237
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
2-[7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1,4-benzothiazepin-3-yl]acetic acid
CID 69155873
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-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate
CID 68918232
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68919040
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68915810
2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916266

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (CID 143455449) is 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is COc1cccc([C@H]2SC(CC(=O)O)C(=O)Nc3ccc(Cl)cc32)c1F.
What is the InChIKey of 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The InChIKey is CQCMTZVTVWARKB-FBMWCMRBSA-N. The full InChI is InChI=1S/C18H15ClFNO4S/c1-25-13-4-2-3-10(16(13)20)17-11-7-9(19)5-6-12(11)21-18(24)14(26-17)8-15(22)23/h2-7,14,17H,8H2,1H3,(H,21,24)(H,22,23)/t14?,17-/m1/s1.
What are the key properties of 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid has a molecular weight of 395.84 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 143455449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).