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

C15H24N2O2S — CID 103507066

IUPAC[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone
SMILESCOc1c(NCCCC(C)C)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C15H24N2O2S/c1-9(2)5-4-8-17-15-13(19-3)11(16)14(20-15)12(18)10-6-7-10/h9-10,17H,4-8,16H2,1-3H3
InChIKeyDGRGXQIPQUTZJO-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.78
Rot. Bonds8

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

[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone (PubChem CID 103507066) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone
PubChem CID103507066
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone
SMILESCOc1c(NCCCC(C)C)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C15H24N2O2S/c1-9(2)5-4-8-17-15-13(19-3)11(16)14(20-15)12(18)10-6-7-10/h9-10,17H,4-8,16H2,1-3H3
InChIKeyDGRGXQIPQUTZJO-UHFFFAOYSA-N
XLogP3.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone (CID 103507066) is [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone is COc1c(NCCCC(C)C)sc(C(=O)C2CC2)c1N.
What is the InChIKey of [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone?
The InChIKey is DGRGXQIPQUTZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-9(2)5-4-8-17-15-13(19-3)11(16)14(20-15)12(18)10-6-7-10/h9-10,17H,4-8,16H2,1-3H3.
What are the key properties of [3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone?
[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone has a molecular weight of 296.44 g/mol, XLogP of 3.78, 8 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-(4-methylpentylamino)thiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 103507066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).