1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one

C16H28N2O2S — CID 103420796

IUPAC1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N(CC)CC(C)C)c(OC(C)C)c1N
InChIInChI=1S/C16H28N2O2S/c1-7-12(19)15-13(17)14(20-11(5)6)16(21-15)18(8-2)9-10(3)4/h10-11H,7-9,17H2,1-6H3
InChIKeyMDCPHFHXPQMXAC-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.19
Rot. Bonds8

About 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one

1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one (PubChem CID 103420796) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one
PubChem CID103420796
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N(CC)CC(C)C)c(OC(C)C)c1N
InChIInChI=1S/C16H28N2O2S/c1-7-12(19)15-13(17)14(20-11(5)6)16(21-15)18(8-2)9-10(3)4/h10-11H,7-9,17H2,1-6H3
InChIKeyMDCPHFHXPQMXAC-UHFFFAOYSA-N
XLogP4.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one (CID 103420796) is 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one is CCC(=O)c1sc(N(CC)CC(C)C)c(OC(C)C)c1N.
What is the InChIKey of 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one?
The InChIKey is MDCPHFHXPQMXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-7-12(19)15-13(17)14(20-11(5)6)16(21-15)18(8-2)9-10(3)4/h10-11H,7-9,17H2,1-6H3.
What are the key properties of 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one?
1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one has a molecular weight of 312.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one is sourced from PubChem (CID 103420796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).