(2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C14H12ClNO2S2 — CID 139754353

IUPAC(2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1csc([C@@H]2Sc3cc(Cl)ccc3NC(=O)[C@@H]2O)c1
InChIInChI=1S/C14H12ClNO2S2/c1-7-4-11(19-6-7)13-12(17)14(18)16-9-3-2-8(15)5-10(9)20-13/h2-6,12-13,17H,1H3,(H,16,18)/t12-,13+/m1/s1
InChIKeyMRBWALRJBXUCEM-OLZOCXBDSA-N
MW325.84 g/mol
LogP3.86
Rot. Bonds1

About (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 139754353) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID139754353
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC Name(2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1csc([C@@H]2Sc3cc(Cl)ccc3NC(=O)[C@@H]2O)c1
InChIInChI=1S/C14H12ClNO2S2/c1-7-4-11(19-6-7)13-12(17)14(18)16-9-3-2-8(15)5-10(9)20-13/h2-6,12-13,17H,1H3,(H,16,18)/t12-,13+/m1/s1
InChIKeyMRBWALRJBXUCEM-OLZOCXBDSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 139754353) is (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is Cc1csc([C@@H]2Sc3cc(Cl)ccc3NC(=O)[C@@H]2O)c1.
What is the InChIKey of (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is MRBWALRJBXUCEM-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H12ClNO2S2/c1-7-4-11(19-6-7)13-12(17)14(18)16-9-3-2-8(15)5-10(9)20-13/h2-6,12-13,17H,1H3,(H,16,18)/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 325.84 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-8-chloro-3-hydroxy-2-(4-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 139754353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).