(1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C31H35BrN2O4S — CID 127037962

IUPAC(1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C31H35BrN2O4S/c1-18(2)20-15-21-22(16-23(20)32)30(3)10-7-11-31(4,29(36)37)27(30)17-24(21)34-38-13-12-33-28(35)26-14-19-8-5-6-9-25(19)39-26/h5-6,8-9,14-16,18,27H,7,10-13,17H2,1-4H3,(H,33,35)(H,36,37)/b34-24+/t27-,30-,31-/m1/s1
InChIKeyNXZMHMBSUVLCKD-OVABTPIXSA-N
MW611.60 g/mol
LogP7.49
Rot. Bonds7

About (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 127037962) has the molecular formula C31H35BrN2O4S and a molecular weight of 611.60 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID127037962
Molecular FormulaC31H35BrN2O4S
Molecular Weight611.60 g/mol
Exact Mass610.15
IUPAC Name(1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C31H35BrN2O4S/c1-18(2)20-15-21-22(16-23(20)32)30(3)10-7-11-31(4,29(36)37)27(30)17-24(21)34-38-13-12-33-28(35)26-14-19-8-5-6-9-25(19)39-26/h5-6,8-9,14-16,18,27H,7,10-13,17H2,1-4H3,(H,33,35)(H,36,37)/b34-24+/t27-,30-,31-/m1/s1
InChIKeyNXZMHMBSUVLCKD-OVABTPIXSA-N
XLogP7.49
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 127037962) is (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNC(=O)c1cc2ccccc2s1.
What is the InChIKey of (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is NXZMHMBSUVLCKD-OVABTPIXSA-N. The full InChI is InChI=1S/C31H35BrN2O4S/c1-18(2)20-15-21-22(16-23(20)32)30(3)10-7-11-31(4,29(36)37)27(30)17-24(21)34-38-13-12-33-28(35)26-14-19-8-5-6-9-25(19)39-26/h5-6,8-9,14-16,18,27H,7,10-13,17H2,1-4H3,(H,33,35)(H,36,37)/b34-24+/t27-,30-,31-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 611.60 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-9-[2-(1-benzothiophene-2-carbonylamino)ethoxyimino]-6-bromo-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 127037962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).