methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate

C15H20N2O3S — CID 103508542

IUPACmethyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C2CC2)C2CC2)sc(C(C)=O)c1N
InChIInChI=1S/C15H20N2O3S/c1-7(18)13-11(16)10(15(19)20-2)14(21-13)17-12(8-3-4-8)9-5-6-9/h8-9,12,17H,3-6,16H2,1-2H3
InChIKeyNXWDFKLBRHTRKW-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.92
Rot. Bonds6

About methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate (PubChem CID 103508542) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate
PubChem CID103508542
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C2CC2)C2CC2)sc(C(C)=O)c1N
InChIInChI=1S/C15H20N2O3S/c1-7(18)13-11(16)10(15(19)20-2)14(21-13)17-12(8-3-4-8)9-5-6-9/h8-9,12,17H,3-6,16H2,1-2H3
InChIKeyNXWDFKLBRHTRKW-UHFFFAOYSA-N
XLogP2.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate
CID 103427566
methyl 3-amino-4-carbamoyl-5-(dicyclopropylmethylamino)thiophene-2-carboxylate
CID 103508521
dimethyl 3-amino-5-(1-cyclopropylethylamino)thiophene-2,4-dicarboxylate
CID 103427567
methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate
CID 103424711
methyl 5-acetyl-4-amino-2-[(4-methylcyclohexyl)amino]thiophene-3-carboxylate
CID 103426561
methyl 3-amino-4-carbamoyl-5-(1-cyclopropylethylamino)thiophene-2-carboxylate
CID 103427604
dimethyl 3-amino-5-(cyclopentylamino)thiophene-2,4-dicarboxylate
CID 103423919
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(methylamino)thiophene-3-carboxylate
CID 103424181
dimethyl 3-amino-5-[(2-methylcyclopropyl)amino]thiophene-2,4-dicarboxylate
CID 103526057
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate (CID 103508542) is methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(C2CC2)C2CC2)sc(C(C)=O)c1N.
What is the InChIKey of methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate?
The InChIKey is NXWDFKLBRHTRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-7(18)13-11(16)10(15(19)20-2)14(21-13)17-12(8-3-4-8)9-5-6-9/h8-9,12,17H,3-6,16H2,1-2H3.
What are the key properties of methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103508542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).