methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate

C24H33NO4S — CID 89171639

IUPACmethyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate
SMILESCCC(CC)(c1ccc(OCC(N=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C24H33NO4S/c1-8-24(9-2,21-13-12-19(30-21)22(26)28-7)17-10-11-18(16(3)14-17)29-15-20(25-27)23(4,5)6/h10-14,20H,8-9,15H2,1-7H3
InChIKeyBRIOFICYGNTCSV-UHFFFAOYSA-N
MW431.60 g/mol
LogP6.51
Rot. Bonds9

About methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate

methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate (PubChem CID 89171639) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate
PubChem CID89171639
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Namemethyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate
SMILESCCC(CC)(c1ccc(OCC(N=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C24H33NO4S/c1-8-24(9-2,21-13-12-19(30-21)22(26)28-7)17-10-11-18(16(3)14-17)29-15-20(25-27)23(4,5)6/h10-14,20H,8-9,15H2,1-7H3
InChIKeyBRIOFICYGNTCSV-UHFFFAOYSA-N
XLogP6.51
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-oxothiophene-2-carboxamide
CID 89171629
1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol
CID 89171638
methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate
CID 89171634
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid
CID 10388112
methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate
CID 70994937
ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate
CID 142836741
methyl (2S)-3-hydroxy-2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 10391930
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 70994914
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 76726076

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate (CID 89171639) is methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate is CCC(CC)(c1ccc(OCC(N=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate?
The InChIKey is BRIOFICYGNTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-8-24(9-2,21-13-12-19(30-21)22(26)28-7)17-10-11-18(16(3)14-17)29-15-20(25-27)23(4,5)6/h10-14,20H,8-9,15H2,1-7H3.
What are the key properties of methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate?
methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 89171639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).