formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine

C20H29NO3S2 — CID 145031207

IUPACformic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine
SMILESCOc1ccc(C2SC3=C(CC(C)(C)CC3)C2C)c(CNS)c1.O=CO
InChIInChI=1S/C19H27NOS2.CH2O2/c1-12-16-10-19(2,3)8-7-17(16)23-18(12)15-6-5-14(21-4)9-13(15)11-20-22;2-1-3/h5-6,9,12,18,20,22H,7-8,10-11H2,1-4H3;1H,(H,2,3)
InChIKeyMRXHQCJKISFQTP-UHFFFAOYSA-N
MW395.59 g/mol
LogP5.22
Rot. Bonds4

About formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine

formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine (PubChem CID 145031207) has the molecular formula C20H29NO3S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine.

Molecular Properties

Compound Nameformic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine
PubChem CID145031207
Molecular FormulaC20H29NO3S2
Molecular Weight395.59 g/mol
Exact Mass395.16
IUPAC Nameformic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine
SMILESCOc1ccc(C2SC3=C(CC(C)(C)CC3)C2C)c(CNS)c1.O=CO
InChIInChI=1S/C19H27NOS2.CH2O2/c1-12-16-10-19(2,3)8-7-17(16)23-18(12)15-6-5-14(21-4)9-13(15)11-20-22;2-1-3/h5-6,9,12,18,20,22H,7-8,10-11H2,1-4H3;1H,(H,2,3)
InChIKeyMRXHQCJKISFQTP-UHFFFAOYSA-N
XLogP5.22
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine with MolForge

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Related Compounds

2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid
CID 145031457
formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol
CID 145031494
methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate
CID 59504388
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 13096425
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
2-cyclohexyl-1-fluoro-4-methoxybenzene;formic acid
CID 155731035
[1-(3-fluoroanilino)-6-methoxy-2,3-dihydroinden-1-yl]methanol
CID 79372156
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
(2R)-2-(3-methoxyphenyl)-4,4-dimethylcyclohexan-1-one
CID 124560423
2-[(1-aminocyclopropyl)methyl]-4-methoxybenzaldehyde
CID 117293526
2-(2-chlorophenyl)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 100633564
4-methoxy-2-[[(1-methylcyclohexyl)methylamino]methyl]phenol
CID 103923735

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine?
The IUPAC name of formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine (CID 145031207) is formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine.
What is the SMILES notation for formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine?
The canonical SMILES for formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine is COc1ccc(C2SC3=C(CC(C)(C)CC3)C2C)c(CNS)c1.O=CO.
What is the InChIKey of formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine?
The InChIKey is MRXHQCJKISFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NOS2.CH2O2/c1-12-16-10-19(2,3)8-7-17(16)23-18(12)15-6-5-14(21-4)9-13(15)11-20-22;2-1-3/h5-6,9,12,18,20,22H,7-8,10-11H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine?
formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine has a molecular weight of 395.59 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine is sourced from PubChem (CID 145031207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).