methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate

C26H38N2O6S2 — CID 89171634

IUPACmethyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate
SMILESCCc1cc(C(CC)(CC)c2ccc(S(=O)(=O)NCC(=O)OC)s2)ccc1OCC(N=O)C(C)(C)C
InChIInChI=1S/C26H38N2O6S2/c1-8-18-15-19(11-12-20(18)34-17-21(28-30)25(4,5)6)26(9-2,10-3)22-13-14-24(35-22)36(31,32)27-16-23(29)33-7/h11-15,21,27H,8-10,16-17H2,1-7H3
InChIKeyPRLQPIGBBOCOOH-UHFFFAOYSA-N
MW538.73 g/mol
LogP5.43
Rot. Bonds13

About methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate

methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate (PubChem CID 89171634) has the molecular formula C26H38N2O6S2 and a molecular weight of 538.73 g/mol. Its IUPAC name is methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate
PubChem CID89171634
Molecular FormulaC26H38N2O6S2
Molecular Weight538.73 g/mol
Exact Mass538.22
IUPAC Namemethyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate
SMILESCCc1cc(C(CC)(CC)c2ccc(S(=O)(=O)NCC(=O)OC)s2)ccc1OCC(N=O)C(C)(C)C
InChIInChI=1S/C26H38N2O6S2/c1-8-18-15-19(11-12-20(18)34-17-21(28-30)25(4,5)6)26(9-2,10-3)22-13-14-24(35-22)36(31,32)27-16-23(29)33-7/h11-15,21,27H,8-10,16-17H2,1-7H3
InChIKeyPRLQPIGBBOCOOH-UHFFFAOYSA-N
XLogP5.43
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate with MolForge

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Related Compounds

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
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-oxothiophene-2-carboxamide
CID 89171629
5-ethyl-N-(2-oxopropyl)thiophene-2-sulfonamide
CID 64994375
N-(3,4-dimethoxyphenyl)-2-[(5-ethylthiophen-2-yl)sulfonylamino]acetamide
CID 112999325
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 70994914
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
methyl 2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]acetate
CID 43423382
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 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate
CID 70994937
5-ethyl-N-[2-(2-methoxyphenyl)ethyl]thiophene-2-sulfonamide
CID 87031963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate (CID 89171634) is methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate is CCc1cc(C(CC)(CC)c2ccc(S(=O)(=O)NCC(=O)OC)s2)ccc1OCC(N=O)C(C)(C)C.
What is the InChIKey of methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate?
The InChIKey is PRLQPIGBBOCOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O6S2/c1-8-18-15-19(11-12-20(18)34-17-21(28-30)25(4,5)6)26(9-2,10-3)22-13-14-24(35-22)36(31,32)27-16-23(29)33-7/h11-15,21,27H,8-10,16-17H2,1-7H3.
What are the key properties of methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate?
methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate has a molecular weight of 538.73 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate is sourced from PubChem (CID 89171634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).