(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one

C19H21NO3S — CID 30779857

IUPAC(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
SMILESCOc1ccc(O[C@H](C)C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C19H21NO3S/c1-14(23-16-10-8-15(22-2)9-11-16)19(21)20-12-5-13-24-18-7-4-3-6-17(18)20/h3-4,6-11,14H,5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyXDRVRISMFIFZFX-CQSZACIVSA-N
MW343.45 g/mol
LogP3.99
Rot. Bonds4

About (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one

(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one (PubChem CID 30779857) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
PubChem CID30779857
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
SMILESCOc1ccc(O[C@H](C)C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C19H21NO3S/c1-14(23-16-10-8-15(22-2)9-11-16)19(21)20-12-5-13-24-18-7-4-3-6-17(18)20/h3-4,6-11,14H,5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyXDRVRISMFIFZFX-CQSZACIVSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
(2R)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30257325
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(oxolan-2-ylmethoxy)propan-1-one
CID 126801766
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 17478657
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one
CID 38041136
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
(2R)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376112
(2S)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376111
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 43024882
[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 17476213

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one (CID 30779857) is (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one is COc1ccc(O[C@H](C)C(=O)N2CCCSc3ccccc32)cc1.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one?
The InChIKey is XDRVRISMFIFZFX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14(23-16-10-8-15(22-2)9-11-16)19(21)20-12-5-13-24-18-7-4-3-6-17(18)20/h3-4,6-11,14H,5,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one?
(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one has a molecular weight of 343.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 30779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).