propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate

C15H25NO2S — CID 71202646

IUPACpropan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(C(N)CCC(C)(C)C)s1
InChIInChI=1S/C15H25NO2S/c1-10(2)18-14(17)13-7-6-12(19-13)11(16)8-9-15(3,4)5/h6-7,10-11H,8-9,16H2,1-5H3
InChIKeyVVUYEAYVRQTCNT-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.14
Rot. Bonds5

About propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate

propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate (PubChem CID 71202646) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate
PubChem CID71202646
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Namepropan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(C(N)CCC(C)(C)C)s1
InChIInChI=1S/C15H25NO2S/c1-10(2)18-14(17)13-7-6-12(19-13)11(16)8-9-15(3,4)5/h6-7,10-11H,8-9,16H2,1-5H3
InChIKeyVVUYEAYVRQTCNT-UHFFFAOYSA-N
XLogP4.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate (CID 71202646) is propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(C(N)CCC(C)(C)C)s1.
What is the InChIKey of propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate?
The InChIKey is VVUYEAYVRQTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-10(2)18-14(17)13-7-6-12(19-13)11(16)8-9-15(3,4)5/h6-7,10-11H,8-9,16H2,1-5H3.
What are the key properties of propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate?
propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate has a molecular weight of 283.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(1-amino-4,4-dimethylpentyl)thiophene-2-carboxylate is sourced from PubChem (CID 71202646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).