(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C18H19NO2S — CID 16573661

IUPAC(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCOc1cccc(C(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C18H19NO2S/c1-13-10-11-19(16-8-3-4-9-17(16)22-13)18(20)14-6-5-7-15(12-14)21-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyRZEQGPPUTUDFAV-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.23
Rot. Bonds2

About (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 16573661) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID16573661
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCOc1cccc(C(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C18H19NO2S/c1-13-10-11-19(16-8-3-4-9-17(16)22-13)18(20)14-6-5-7-15(12-14)21-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyRZEQGPPUTUDFAV-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
CID 42940566
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxyphenyl)methanone
CID 110715186
2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
CID 31920606
(4-hydroxy-7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(3-methoxyphenyl)methanone
CID 110637097
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 39997273
N-[1-(3-methoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21092960
N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
CID 24541520
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 16573661) is (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is COc1cccc(C(=O)N2CCC(C)Sc3ccccc32)c1.
What is the InChIKey of (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is RZEQGPPUTUDFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13-10-11-19(16-8-3-4-9-17(16)22-13)18(20)14-6-5-7-15(12-14)21-2/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 313.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 16573661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).