2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol

C16H17NO3S — CID 78076222

IUPAC2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol
SMILESCOc1ccc(C2Sc3ccccc3NC(O)C2O)cc1
InChIInChI=1S/C16H17NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-19H,1H3
InChIKeyCXRVOVGVPBFWLJ-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.63
Rot. Bonds2

About 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol

2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol (PubChem CID 78076222) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol
PubChem CID78076222
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol
SMILESCOc1ccc(C2Sc3ccccc3NC(O)C2O)cc1
InChIInChI=1S/C16H17NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-19H,1H3
InChIKeyCXRVOVGVPBFWLJ-UHFFFAOYSA-N
XLogP2.63
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
CID 18606605
[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate
CID 19022662
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
(2R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,3-benzothiazole
CID 40527211
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 51057199
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10543362
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-6-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10567351
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 102027530
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 15687431

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol?
The IUPAC name of 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol (CID 78076222) is 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol.
What is the SMILES notation for 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol?
The canonical SMILES for 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol is COc1ccc(C2Sc3ccccc3NC(O)C2O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol?
The InChIKey is CXRVOVGVPBFWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-19H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol?
2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol has a molecular weight of 303.38 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol is sourced from PubChem (CID 78076222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).