methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

C12H17NO4S — CID 141364554

IUPACmethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(15)13(4)8-6-7-18-9(8)10(14)16-5/h6-7H,1-5H3
InChIKeyDYGVGZCZMLUQQT-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.91
Rot. Bonds2

About methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (PubChem CID 141364554) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
PubChem CID141364554
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(15)13(4)8-6-7-18-9(8)10(14)16-5/h6-7H,1-5H3
InChIKeyDYGVGZCZMLUQQT-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 59159623
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
CID 57362726
methyl 3-[methyl-(4-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 70070327
tert-butyl N-(1-benzothiophen-6-yl)-N-methylcarbamate
CID 68856186
methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 177165001
methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
CID 59700598
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
tert-butyl N-methyl-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 155144878
methyl 3-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 69175818

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (CID 141364554) is methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is DYGVGZCZMLUQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)17-11(15)13(4)8-6-7-18-9(8)10(14)16-5/h6-7H,1-5H3.
What are the key properties of methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 141364554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).