propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate

C21H22ClNO4S — CID 68919040

IUPACpropan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
SMILESCOc1cccc([C@@H]2S[C@@H](CC(=O)OC(C)C)C(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C21H22ClNO4S/c1-12(2)27-19(24)11-18-21(25)23-17-8-7-14(22)10-16(17)20(28-18)13-5-4-6-15(9-13)26-3/h4-10,12,18,20H,11H2,1-3H3,(H,23,25)/t18-,20-/m0/s1
InChIKeySCBHJMUAOZKJPR-ICSRJNTNSA-N
MW419.93 g/mol
LogP4.83
Rot. Bonds5

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

propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate (PubChem CID 68919040) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
PubChem CID68919040
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Namepropan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
SMILESCOc1cccc([C@@H]2S[C@@H](CC(=O)OC(C)C)C(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C21H22ClNO4S/c1-12(2)27-19(24)11-18-21(25)23-17-8-7-14(22)10-16(17)20(28-18)13-5-4-6-15(9-13)26-3/h4-10,12,18,20H,11H2,1-3H3,(H,23,25)/t18-,20-/m0/s1
InChIKeySCBHJMUAOZKJPR-ICSRJNTNSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate (CID 68919040) is propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is COc1cccc([C@@H]2S[C@@H](CC(=O)OC(C)C)C(=O)Nc3ccc(Cl)cc32)c1.
What is the InChIKey of propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
The InChIKey is SCBHJMUAOZKJPR-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-12(2)27-19(24)11-18-21(25)23-17-8-7-14(22)10-16(17)20(28-18)13-5-4-6-15(9-13)26-3/h4-10,12,18,20H,11H2,1-3H3,(H,23,25)/t18-,20-/m0/s1.
What are the key properties of propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate?
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate has a molecular weight of 419.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate is sourced from PubChem (CID 68919040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).