3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one

C26H35NO7S — CID 144536153

IUPAC3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one
SMILESCOc1ccc(C2=CC(N)C(=O)Oc3c2cc(OC)c(OC)c3OC)cc1OS(C)(C)C(C)(C)C
InChIInChI=1S/C26H35NO7S/c1-26(2,3)35(8,9)34-20-12-15(10-11-19(20)29-4)16-13-18(27)25(28)33-22-17(16)14-21(30-5)23(31-6)24(22)32-7/h10-14,18H,27H2,1-9H3
InChIKeyVOMDSEYMNCHDMA-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.56
Rot. Bonds7

About 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one

3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one (PubChem CID 144536153) has the molecular formula C26H35NO7S and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one.

Molecular Properties

Compound Name3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one
PubChem CID144536153
Molecular FormulaC26H35NO7S
Molecular Weight505.63 g/mol
Exact Mass505.21
IUPAC Name3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one
SMILESCOc1ccc(C2=CC(N)C(=O)Oc3c2cc(OC)c(OC)c3OC)cc1OS(C)(C)C(C)(C)C
InChIInChI=1S/C26H35NO7S/c1-26(2,3)35(8,9)34-20-12-15(10-11-19(20)29-4)16-13-18(27)25(28)33-22-17(16)14-21(30-5)23(31-6)24(22)32-7/h10-14,18H,27H2,1-9H3
InChIKeyVOMDSEYMNCHDMA-UHFFFAOYSA-N
XLogP4.56
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one?
The IUPAC name of 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one (CID 144536153) is 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one.
What is the SMILES notation for 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one?
The canonical SMILES for 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one is COc1ccc(C2=CC(N)C(=O)Oc3c2cc(OC)c(OC)c3OC)cc1OS(C)(C)C(C)(C)C.
What is the InChIKey of 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one?
The InChIKey is VOMDSEYMNCHDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7S/c1-26(2,3)35(8,9)34-20-12-15(10-11-19(20)29-4)16-13-18(27)25(28)33-22-17(16)14-21(30-5)23(31-6)24(22)32-7/h10-14,18H,27H2,1-9H3.
What are the key properties of 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one?
3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one has a molecular weight of 505.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-3H-1-benzoxepin-2-one is sourced from PubChem (CID 144536153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).