[3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone

C15H22N2O2S — CID 107409245

IUPAC[3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone
SMILESCC1(O)CCCN(c2cc(N)c(C(=O)C3CC3)s2)CC1
InChIInChI=1S/C15H22N2O2S/c1-15(19)5-2-7-17(8-6-15)12-9-11(16)14(20-12)13(18)10-3-4-10/h9-10,19H,2-8,16H2,1H3
InChIKeyIWIDDEBQUBRAOM-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.66
Rot. Bonds3

About [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone

[3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone (PubChem CID 107409245) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone
PubChem CID107409245
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name[3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone
SMILESCC1(O)CCCN(c2cc(N)c(C(=O)C3CC3)s2)CC1
InChIInChI=1S/C15H22N2O2S/c1-15(19)5-2-7-17(8-6-15)12-9-11(16)14(20-12)13(18)10-3-4-10/h9-10,19H,2-8,16H2,1H3
InChIKeyIWIDDEBQUBRAOM-UHFFFAOYSA-N
XLogP2.66
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone (CID 107409245) is [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone is CC1(O)CCCN(c2cc(N)c(C(=O)C3CC3)s2)CC1.
What is the InChIKey of [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone?
The InChIKey is IWIDDEBQUBRAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(19)5-2-7-17(8-6-15)12-9-11(16)14(20-12)13(18)10-3-4-10/h9-10,19H,2-8,16H2,1H3.
What are the key properties of [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone?
[3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone has a molecular weight of 294.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-hydroxy-4-methylazepan-1-yl)thiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 107409245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).