ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate

C30H49NO3S — CID 142836741

IUPACethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate
SMILESCC.CCC(CC)(c1ccc(OCC(C)C(C)(C)C)c(C)c1)c1cc(C)c(CNCC(=O)OC)s1
InChIInChI=1S/C28H43NO3S.C2H6/c1-10-28(11-2,25-15-20(4)24(33-25)16-29-17-26(30)31-9)22-12-13-23(19(3)14-22)32-18-21(5)27(6,7)8;1-2/h12-15,21,29H,10-11,16-18H2,1-9H3;1-2H3
InChIKeyAWVBMCCCVKWIPW-UHFFFAOYSA-N
MW503.79 g/mol
LogP7.82
Rot. Bonds11

About ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate

ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate (PubChem CID 142836741) has the molecular formula C30H49NO3S and a molecular weight of 503.79 g/mol. Its IUPAC name is ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate
PubChem CID142836741
Molecular FormulaC30H49NO3S
Molecular Weight503.79 g/mol
Exact Mass503.34
IUPAC Nameethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate
SMILESCC.CCC(CC)(c1ccc(OCC(C)C(C)(C)C)c(C)c1)c1cc(C)c(CNCC(=O)OC)s1
InChIInChI=1S/C28H43NO3S.C2H6/c1-10-28(11-2,25-15-20(4)24(33-25)16-29-17-26(30)31-9)22-12-13-23(19(3)14-22)32-18-21(5)27(6,7)8;1-2/h12-15,21,29H,10-11,16-18H2,1-9H3;1-2H3
InChIKeyAWVBMCCCVKWIPW-UHFFFAOYSA-N
XLogP7.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-[3-[5-[[acetyl-(2-methoxy-2-oxoethyl)amino]methyl]-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-yl]oxy-tert-butyl-methylsulfanium
CID 142836835
3,3-dimethyl-1-[2-methyl-4-[3-[4-methyl-5-(methylsulfonylmethyl)thiophen-2-yl]pentan-3-yl]phenoxy]butan-2-one
CID 10073151
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-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate
CID 89171639
1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol
CID 89171638
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-oxothiophene-2-carboxamide
CID 89171629
N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide
CID 142923456
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzoic acid
CID 10365302
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide
CID 10025564
methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
CID 10321257
methyl 2-[[5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-ethylphenyl]pentan-3-yl]thiophen-2-yl]sulfonylamino]acetate
CID 89171634
1-[4-[3-(4-methoxy-3-methylphenyl)pentan-3-yl]phenoxy]-2,3-dimethylpentan-3-ol
CID 143054622

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate?
The IUPAC name of 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) is ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate.
What is the SMILES notation for ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate?
The canonical SMILES for ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate is CC.CCC(CC)(c1ccc(OCC(C)C(C)(C)C)c(C)c1)c1cc(C)c(CNCC(=O)OC)s1.
What is the InChIKey of ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate?
The InChIKey is AWVBMCCCVKWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO3S.C2H6/c1-10-28(11-2,25-15-20(4)24(33-25)16-29-17-26(30)31-9)22-12-13-23(19(3)14-22)32-18-21(5)27(6,7)8;1-2/h12-15,21,29H,10-11,16-18H2,1-9H3;1-2H3.
What are the key properties of ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate?
ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate has a molecular weight of 503.79 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[3-methyl-5-[3-[3-methyl-4-(2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophen-2-yl]methylamino]acetate is sourced from PubChem (CID 142836741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).