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

C20H18ClN3O4S2 — CID 2485589

IUPAC4-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H18ClN3O4S2/c1-4-7-24-18(26)16-10(2)11(3)30-17(16)23-20(24)29-9-15(25)22-14-8-12(21)5-6-13(14)19(27)28/h4-6,8H,1,7,9H2,2-3H3,(H,22,25)(H,27,28)
InChIKeyQDTTVCUSBKCGGD-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.34
Rot. Bonds7

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

4-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 2485589) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID2485589
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC Name4-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H18ClN3O4S2/c1-4-7-24-18(26)16-10(2)11(3)30-17(16)23-20(24)29-9-15(25)22-14-8-12(21)5-6-13(14)19(27)28/h4-6,8H,1,7,9H2,2-3H3,(H,22,25)(H,27,28)
InChIKeyQDTTVCUSBKCGGD-UHFFFAOYSA-N
XLogP4.34
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.34
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-chloro-2-[[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-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 2485589) is 4-chloro-2-[[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-chloro-2-[[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-chloro-2-[[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)Nc2cc(Cl)ccc2C(=O)O)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 4-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is QDTTVCUSBKCGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-4-7-24-18(26)16-10(2)11(3)30-17(16)23-20(24)29-9-15(25)22-14-8-12(21)5-6-13(14)19(27)28/h4-6,8H,1,7,9H2,2-3H3,(H,22,25)(H,27,28).
What are the key properties of 4-chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
4-chloro-2-[[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 463.97 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[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 2485589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).