3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C14H14N2O2S2 — CID 76938701

IUPAC3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1cc(C)nc(SCc2cc(C=CC(=O)O)cs2)n1
InChIInChI=1S/C14H14N2O2S2/c1-9-5-10(2)16-14(15-9)20-8-12-6-11(7-19-12)3-4-13(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeySGGAZECCKFKPAW-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.55
Rot. Bonds5

About 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76938701) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76938701
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1cc(C)nc(SCc2cc(C=CC(=O)O)cs2)n1
InChIInChI=1S/C14H14N2O2S2/c1-9-5-10(2)16-14(15-9)20-8-12-6-11(7-19-12)3-4-13(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeySGGAZECCKFKPAW-UHFFFAOYSA-N
XLogP3.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 76938701) is 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is Cc1cc(C)nc(SCc2cc(C=CC(=O)O)cs2)n1.
What is the InChIKey of 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is SGGAZECCKFKPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-9-5-10(2)16-14(15-9)20-8-12-6-11(7-19-12)3-4-13(17)18/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 306.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76938701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).