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

C20H20ClNO4S — CID 68919061

IUPAC2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCCc1c(OC)cccc1C1SC(CC(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H20ClNO4S/c1-3-12-13(5-4-6-16(12)26-2)19-14-9-11(21)7-8-15(14)22-20(25)17(27-19)10-18(23)24/h4-9,17,19H,3,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyUVVMIOHOVDOBGE-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.53
Rot. Bonds5

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

2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (PubChem CID 68919061) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
PubChem CID68919061
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCCc1c(OC)cccc1C1SC(CC(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H20ClNO4S/c1-3-12-13(5-4-6-16(12)26-2)19-14-9-11(21)7-8-15(14)22-20(25)17(27-19)10-18(23)24/h4-9,17,19H,3,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyUVVMIOHOVDOBGE-UHFFFAOYSA-N
XLogP4.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (CID 68919061) is 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is CCc1c(OC)cccc1C1SC(CC(=O)O)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The InChIKey is UVVMIOHOVDOBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-3-12-13(5-4-6-16(12)26-2)19-14-9-11(21)7-8-15(14)22-20(25)17(27-19)10-18(23)24/h4-9,17,19H,3,10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid has a molecular weight of 405.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 68919061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).