[4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate

C27H24N2O4S — CID 3419514

IUPAC[4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(C2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C27H24N2O4S/c1-4-32-22-14-18(24-28-25(30)23-15(2)16(3)34-26(23)29-24)12-13-21(22)33-27(31)20-11-7-9-17-8-5-6-10-19(17)20/h5-14,24,29H,4H2,1-3H3,(H,28,30)
InChIKeyYTBKDYCGTZXFJD-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.99
Rot. Bonds5

About [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate

[4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate (PubChem CID 3419514) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate
PubChem CID3419514
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name[4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(C2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C27H24N2O4S/c1-4-32-22-14-18(24-28-25(30)23-15(2)16(3)34-26(23)29-24)12-13-21(22)33-27(31)20-11-7-9-17-8-5-6-10-19(17)20/h5-14,24,29H,4H2,1-3H3,(H,28,30)
InChIKeyYTBKDYCGTZXFJD-UHFFFAOYSA-N
XLogP5.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate (CID 3419514) is [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate is CCOc1cc(C2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is YTBKDYCGTZXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-4-32-22-14-18(24-28-25(30)23-15(2)16(3)34-26(23)29-24)12-13-21(22)33-27(31)20-11-7-9-17-8-5-6-10-19(17)20/h5-14,24,29H,4H2,1-3H3,(H,28,30).
What are the key properties of [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate?
[4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)-2-ethoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3419514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).