[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone

C17H26N2OS — CID 103420087

IUPAC[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone
SMILESCCCCCCNc1sc(C(=O)C2CC2)c(N)c1C1CC1
InChIInChI=1S/C17H26N2OS/c1-2-3-4-5-10-19-17-13(11-6-7-11)14(18)16(21-17)15(20)12-8-9-12/h11-12,19H,2-10,18H2,1H3
InChIKeyWNKKVIIXJJWWHL-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.79
Rot. Bonds9

About [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone

[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone (PubChem CID 103420087) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone
PubChem CID103420087
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone
SMILESCCCCCCNc1sc(C(=O)C2CC2)c(N)c1C1CC1
InChIInChI=1S/C17H26N2OS/c1-2-3-4-5-10-19-17-13(11-6-7-11)14(18)16(21-17)15(20)12-8-9-12/h11-12,19H,2-10,18H2,1H3
InChIKeyWNKKVIIXJJWWHL-UHFFFAOYSA-N
XLogP4.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
[3-amino-4-cyclopropyl-5-(2,2,2-trifluoroethylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103425805
1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505948
3-amino-4-cyclopropyl-N-ethyl-5-(propylamino)thiophene-2-carboxamide
CID 103423180
[3-amino-4-cyclopropyl-5-(1-cyclopropylethylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103427588
1-[3-amino-4-cyclopropyl-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423349
methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103426194
[3-amino-4-ethylsulfonyl-5-(propylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103423081
3-amino-4-cyclopropyl-5-[2-(diethylamino)ethylamino]thiophene-2-carboxamide
CID 103424766
3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505983
[3-amino-4-cyclopropyl-5-[methyl(propyl)amino]thiophen-2-yl]-cyclopropylmethanone
CID 103421298

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone (CID 103420087) is [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone is CCCCCCNc1sc(C(=O)C2CC2)c(N)c1C1CC1.
What is the InChIKey of [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone?
The InChIKey is WNKKVIIXJJWWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-3-4-5-10-19-17-13(11-6-7-11)14(18)16(21-17)15(20)12-8-9-12/h11-12,19H,2-10,18H2,1H3.
What are the key properties of [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone?
[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone has a molecular weight of 306.48 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 103420087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).