methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate

C13H18ClNO4S — CID 59700598

IUPACmethyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(CN(C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15(4)6-8-7-20-10(9(8)14)11(16)18-5/h7H,6H2,1-5H3
InChIKeyOZNAACGJPIBCLS-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.56
Rot. Bonds3

About methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate

methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 59700598) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
PubChem CID59700598
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namemethyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(CN(C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15(4)6-8-7-20-10(9(8)14)11(16)18-5/h7H,6H2,1-5H3
InChIKeyOZNAACGJPIBCLS-UHFFFAOYSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
CID 57362726
methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 177165001
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 141364554
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
CID 164902732
methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
CID 166081388
methyl 7-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 157038871
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-methyl-N-[[2-(1,3-thiazol-5-ylmethylamino)phenyl]methyl]carbamate
CID 103818744
tert-butyl N-[[2-(3-methoxybutan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936279

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate (CID 59700598) is methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate is COC(=O)c1scc(CN(C)C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is OZNAACGJPIBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15(4)6-8-7-20-10(9(8)14)11(16)18-5/h7H,6H2,1-5H3.
What are the key properties of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 319.81 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 59700598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).