tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C13H19NO3S — CID 114748276

IUPACtert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)csc1C(=O)N(C)C
InChIInChI=1S/C13H19NO3S/c1-8-9(12(16)17-13(2,3)4)7-18-10(8)11(15)14(5)6/h7H,1-6H3
InChIKeyLOAYUZZSTNEGGN-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 114748276) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID114748276
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)csc1C(=O)N(C)C
InChIInChI=1S/C13H19NO3S/c1-8-9(12(16)17-13(2,3)4)7-18-10(8)11(15)14(5)6/h7H,1-6H3
InChIKeyLOAYUZZSTNEGGN-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 91008272
Methyl 5-(dimethylaminomethyl)-3-thiophenecarboxylate
CID 12926495
Methyl 5-[(dimethylamino)carbonyl]-3-thiophenecarboxylate
CID 12926528
4-(Dimethylcarbamoyl)thiophene-2-carboxylic acid
CID 15007353
6-tert-Butyl 3-ethyl 4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 27281749
6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41417342
Ethyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
CID 58009487
Methyl 5-{[bis(tert-butoxycarbonyl)amino]methyl}thiophene-3-carboxylate
CID 58009627
Ethyl 7-oxo-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 66874826
Ethyl 6-methyl-7-oxo-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 66874994
Methyl 4-[1-(dimethylamino)ethenyl]-3-methyl-2-thiophenecarboxylate
CID 67066231
ditert-butyl 7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 70125769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 114748276) is tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is Cc1c(C(=O)OC(C)(C)C)csc1C(=O)N(C)C.
What is the InChIKey of tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is LOAYUZZSTNEGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-9(12(16)17-13(2,3)4)7-18-10(8)11(15)14(5)6/h7H,1-6H3.
What are the key properties of tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 114748276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).