(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C15H19NO3S2 — CID 80595986

IUPAC(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(/C=C/C(=O)O)c1)C(=O)C1CCCCS1
InChIInChI=1S/C15H19NO3S2/c1-16(15(19)13-4-2-3-7-20-13)9-11-8-12(21-10-11)5-6-14(17)18/h5-6,8,10,13H,2-4,7,9H2,1H3,(H,17,18)/b6-5+
InChIKeyPSQNYNISZMXVNK-AATRIKPKSA-N
MW325.45 g/mol
LogP3.09
Rot. Bonds5

About (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 80595986) has the molecular formula C15H19NO3S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID80595986
Molecular FormulaC15H19NO3S2
Molecular Weight325.45 g/mol
Exact Mass325.08
IUPAC Name(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(/C=C/C(=O)O)c1)C(=O)C1CCCCS1
InChIInChI=1S/C15H19NO3S2/c1-16(15(19)13-4-2-3-7-20-13)9-11-8-12(21-10-11)5-6-14(17)18/h5-6,8,10,13H,2-4,7,9H2,1H3,(H,17,18)/b6-5+
InChIKeyPSQNYNISZMXVNK-AATRIKPKSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 80595986) is (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1csc(/C=C/C(=O)O)c1)C(=O)C1CCCCS1.
What is the InChIKey of (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PSQNYNISZMXVNK-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-16(15(19)13-4-2-3-7-20-13)9-11-8-12(21-10-11)5-6-14(17)18/h5-6,8,10,13H,2-4,7,9H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 80595986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).