1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone

C12H20N2O2S — CID 103424099

IUPAC1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone
SMILESCCC(CC)Nc1sc(C(C)=O)c(N)c1OC
InChIInChI=1S/C12H20N2O2S/c1-5-8(6-2)14-12-10(16-4)9(13)11(17-12)7(3)15/h8,14H,5-6,13H2,1-4H3
InChIKeyQSRCPWJBSUYHTN-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.14
Rot. Bonds6

About 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone

1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone (PubChem CID 103424099) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone
PubChem CID103424099
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone
SMILESCCC(CC)Nc1sc(C(C)=O)c(N)c1OC
InChIInChI=1S/C12H20N2O2S/c1-5-8(6-2)14-12-10(16-4)9(13)11(17-12)7(3)15/h8,14H,5-6,13H2,1-4H3
InChIKeyQSRCPWJBSUYHTN-UHFFFAOYSA-N
XLogP3.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone (CID 103424099) is 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone is CCC(CC)Nc1sc(C(C)=O)c(N)c1OC.
What is the InChIKey of 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone?
The InChIKey is QSRCPWJBSUYHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-8(6-2)14-12-10(16-4)9(13)11(17-12)7(3)15/h8,14H,5-6,13H2,1-4H3.
What are the key properties of 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone?
1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone has a molecular weight of 256.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methoxy-5-(pentan-3-ylamino)thiophen-2-yl]ethanone is sourced from PubChem (CID 103424099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).