[3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone

C14H22N2O2S — CID 103425667

IUPAC[3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone
SMILESCOc1c(NCCC(C)C)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C14H22N2O2S/c1-8(2)6-7-16-14-12(18-3)10(15)13(19-14)11(17)9-4-5-9/h8-9,16H,4-7,15H2,1-3H3
InChIKeyCEHWUQCPQGNCLR-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.39
Rot. Bonds7

About [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone

[3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone (PubChem CID 103425667) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone
PubChem CID103425667
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name[3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone
SMILESCOc1c(NCCC(C)C)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C14H22N2O2S/c1-8(2)6-7-16-14-12(18-3)10(15)13(19-14)11(17)9-4-5-9/h8-9,16H,4-7,15H2,1-3H3
InChIKeyCEHWUQCPQGNCLR-UHFFFAOYSA-N
XLogP3.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone (CID 103425667) is [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone is COc1c(NCCC(C)C)sc(C(=O)C2CC2)c1N.
What is the InChIKey of [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone?
The InChIKey is CEHWUQCPQGNCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-8(2)6-7-16-14-12(18-3)10(15)13(19-14)11(17)9-4-5-9/h8-9,16H,4-7,15H2,1-3H3.
What are the key properties of [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone?
[3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone has a molecular weight of 282.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 103425667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).