(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide

C16H25NOS — CID 102914905

IUPAC(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(C(C)C)C(C)C)s1
InChIInChI=1S/C16H25NOS/c1-11(2)15(12(3)4)10-17-16(18)9-8-14-7-6-13(5)19-14/h6-9,11-12,15H,10H2,1-5H3,(H,17,18)/b9-8+
InChIKeyIDUIQUMCKRTMPG-CMDGGOBGSA-N
MW279.45 g/mol
LogP4.11
Rot. Bonds6

About (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 102914905) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID102914905
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(C(C)C)C(C)C)s1
InChIInChI=1S/C16H25NOS/c1-11(2)15(12(3)4)10-17-16(18)9-8-14-7-6-13(5)19-14/h6-9,11-12,15H,10H2,1-5H3,(H,17,18)/b9-8+
InChIKeyIDUIQUMCKRTMPG-CMDGGOBGSA-N
XLogP4.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-[2-(2-hydroxyethyl)pentyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103820584
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779
(E)-N-(2-hydroxy-2-methylpentyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 113246004
(E)-N-[(2-chlorophenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427455
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103840093
(E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 30888923

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 102914905) is (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(C(C)C)C(C)C)s1.
What is the InChIKey of (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is IDUIQUMCKRTMPG-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H25NOS/c1-11(2)15(12(3)4)10-17-16(18)9-8-14-7-6-13(5)19-14/h6-9,11-12,15H,10H2,1-5H3,(H,17,18)/b9-8+.
What are the key properties of (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 279.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 102914905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).