methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

C16H17N3O4S — CID 2932963

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H17N3O4S/c1-9-11(16(22)23-4)14(24-12(9)15(21)19(2)3)18-13(20)10-6-5-7-17-8-10/h5-8H,1-4H3,(H,18,20)
InChIKeyHMAXIJLAFUTFSW-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.19
Rot. Bonds4

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 2932963) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
PubChem CID2932963
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H17N3O4S/c1-9-11(16(22)23-4)14(24-12(9)15(21)19(2)3)18-13(20)10-6-5-7-17-8-10/h5-8H,1-4H3,(H,18,20)
InChIKeyHMAXIJLAFUTFSW-UHFFFAOYSA-N
XLogP2.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
2-[(Pyridin-3-ylcarbonyl)amino]ethyl thiophene-2-carboxylate
CID 649732
Methyl 3-(isonicotinamido)thiophene-2-carboxylate
CID 897624
2-(Oxalyl-amino)-6-pyridin-3-ylmethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10981284
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 4-cyano-3-methyl-5-(4-pyridylcarbonylamino)thiophene-2-carboxylate
CID 731728
Ethyl 4-cyano-3-methyl-5-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate
CID 868985
Ethyl 5-acetyl-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 896008
Methyl 5-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1245092
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
Methyl 5-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (CID 2932963) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is HMAXIJLAFUTFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9-11(16(22)23-4)14(24-12(9)15(21)19(2)3)18-13(20)10-6-5-7-17-8-10/h5-8H,1-4H3,(H,18,20).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2932963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).