methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate

C17H26NO4PS — CID 67034337

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate
SMILESCCOP(C)(=O)CCNc1cc(C#CC(C)(C)C)sc1C(=O)OC
InChIInChI=1S/C17H26NO4PS/c1-7-22-23(6,20)11-10-18-14-12-13(8-9-17(2,3)4)24-15(14)16(19)21-5/h12,18H,7,10-11H2,1-6H3
InChIKeyVHWVPVMSHXQGJC-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.29
Rot. Bonds7

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate (PubChem CID 67034337) has the molecular formula C17H26NO4PS and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate
PubChem CID67034337
Molecular FormulaC17H26NO4PS
Molecular Weight371.44 g/mol
Exact Mass371.13
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate
SMILESCCOP(C)(=O)CCNc1cc(C#CC(C)(C)C)sc1C(=O)OC
InChIInChI=1S/C17H26NO4PS/c1-7-22-23(6,20)11-10-18-14-12-13(8-9-17(2,3)4)24-15(14)16(19)21-5/h12,18H,7,10-11H2,1-6H3
InChIKeyVHWVPVMSHXQGJC-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(3,3-dimethylbut-1-ynyl)-3-formamidothiophene-2-carboxylate
CID 123523239
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid
CID 123469541
methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 66654810
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate
CID 88963241
5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67035914
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate
CID 58360458
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-methoxy-1-morpholin-4-yl-1-oxopropan-2-yl)amino]thiophene-2-carboxylate
CID 66655476
methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 66655000
3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate
CID 158019366
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481678
5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
CID 66655674

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate (CID 67034337) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate is CCOP(C)(=O)CCNc1cc(C#CC(C)(C)C)sc1C(=O)OC.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate?
The InChIKey is VHWVPVMSHXQGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO4PS/c1-7-22-23(6,20)11-10-18-14-12-13(8-9-17(2,3)4)24-15(14)16(19)21-5/h12,18H,7,10-11H2,1-6H3.
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate is sourced from PubChem (CID 67034337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).