4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid

C20H19N3O4S2 — CID 2360544

IUPAC4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H19N3O4S2/c1-4-9-23-18(25)16-11(2)12(3)29-17(16)22-20(23)28-10-15(24)21-14-7-5-13(6-8-14)19(26)27/h4-8H,1,9-10H2,2-3H3,(H,21,24)(H,26,27)
InChIKeyBHDQVJAVPYWNJO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.69
Rot. Bonds7

About 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid

4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 2360544) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID2360544
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H19N3O4S2/c1-4-9-23-18(25)16-11(2)12(3)29-17(16)22-20(23)28-10-15(24)21-14-7-5-13(6-8-14)19(26)27/h4-8H,1,9-10H2,2-3H3,(H,21,24)(H,26,27)
InChIKeyBHDQVJAVPYWNJO-UHFFFAOYSA-N
XLogP3.69
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 2360544) is 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid is C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is BHDQVJAVPYWNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-4-9-23-18(25)16-11(2)12(3)29-17(16)22-20(23)28-10-15(24)21-14-7-5-13(6-8-14)19(26)27/h4-8H,1,9-10H2,2-3H3,(H,21,24)(H,26,27).
What are the key properties of 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 2360544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).