methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane

C21H27NO3S — CID 159055615

IUPACmethyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCC[C@H]1COc2cc(C(=O)OC)ccc2CN1Cc1ccc(C)cc1.S
InChIInChI=1S/C21H25NO3.H2S/c1-4-19-14-25-20-11-17(21(23)24-3)9-10-18(20)13-22(19)12-16-7-5-15(2)6-8-16;/h5-11,19H,4,12-14H2,1-3H3;1H2/t19-;/m0./s1
InChIKeyJXUYNALGDSHIKX-FYZYNONXSA-N
MW373.52 g/mol
LogP4.07
Rot. Bonds4

About methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane

methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 159055615) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
PubChem CID159055615
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Namemethyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCC[C@H]1COc2cc(C(=O)OC)ccc2CN1Cc1ccc(C)cc1.S
InChIInChI=1S/C21H25NO3.H2S/c1-4-19-14-25-20-11-17(21(23)24-3)9-10-18(20)13-22(19)12-16-7-5-15(2)6-8-16;/h5-11,19H,4,12-14H2,1-3H3;1H2/t19-;/m0./s1
InChIKeyJXUYNALGDSHIKX-FYZYNONXSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane with MolForge

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Related Compounds

methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161459272
(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122438171
(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 157156652
ethyl 5-methyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466685
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898
3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437821
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
The IUPAC name of methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane (CID 159055615) is methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane.
What is the SMILES notation for methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
The canonical SMILES for methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane is CC[C@H]1COc2cc(C(=O)OC)ccc2CN1Cc1ccc(C)cc1.S.
What is the InChIKey of methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
The InChIKey is JXUYNALGDSHIKX-FYZYNONXSA-N. The full InChI is InChI=1S/C21H25NO3.H2S/c1-4-19-14-25-20-11-17(21(23)24-3)9-10-18(20)13-22(19)12-16-7-5-15(2)6-8-16;/h5-11,19H,4,12-14H2,1-3H3;1H2/t19-;/m0./s1.
What are the key properties of methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?
methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 373.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 159055615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).