3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C14H17NO3S2 — CID 77021799

IUPAC3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)C(=O)C1CCSC1
InChIInChI=1S/C14H17NO3S2/c1-15(14(18)11-4-5-19-9-11)7-12-6-10(8-20-12)2-3-13(16)17/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,16,17)
InChIKeyNJKKNBLKJKVVAM-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.56
Rot. Bonds5

About 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77021799) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77021799
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)C(=O)C1CCSC1
InChIInChI=1S/C14H17NO3S2/c1-15(14(18)11-4-5-19-9-11)7-12-6-10(8-20-12)2-3-13(16)17/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,16,17)
InChIKeyNJKKNBLKJKVVAM-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.56
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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Related Compounds

(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 55239363
(E)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 61731005
3-[2-[Methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 76218278
3-[4-[[Methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76909962
3-[5-[[Methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76910124
3-[2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917814
3-[2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917945
3-[2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[5-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918670
3-[5-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918721
3-[5-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
3-[5-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918801

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 77021799) is 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1cc(C=CC(=O)O)cs1)C(=O)C1CCSC1.
What is the InChIKey of 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NJKKNBLKJKVVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-15(14(18)11-4-5-19-9-11)7-12-6-10(8-20-12)2-3-13(16)17/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 311.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77021799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).