(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone

C17H21NOS — CID 65355046

IUPAC(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone
SMILESCCCCCc1sc(N)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C17H21NOS/c1-3-4-6-11-14-12(2)15(17(18)20-14)16(19)13-9-7-5-8-10-13/h5,7-10H,3-4,6,11,18H2,1-2H3
InChIKeyDTWRAIQUYNMWNS-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.60
Rot. Bonds6

About (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone

(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone (PubChem CID 65355046) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone
PubChem CID65355046
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone
SMILESCCCCCc1sc(N)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C17H21NOS/c1-3-4-6-11-14-12(2)15(17(18)20-14)16(19)13-9-7-5-8-10-13/h5,7-10H,3-4,6,11,18H2,1-2H3
InChIKeyDTWRAIQUYNMWNS-UHFFFAOYSA-N
XLogP4.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone?
The IUPAC name of (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone (CID 65355046) is (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone.
What is the SMILES notation for (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone?
The canonical SMILES for (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone is CCCCCc1sc(N)c(C(=O)c2ccccc2)c1C.
What is the InChIKey of (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone?
The InChIKey is DTWRAIQUYNMWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-3-4-6-11-14-12(2)15(17(18)20-14)16(19)13-9-7-5-8-10-13/h5,7-10H,3-4,6,11,18H2,1-2H3.
What are the key properties of (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone?
(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone has a molecular weight of 287.43 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone is sourced from PubChem (CID 65355046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).