ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate

C24H24N4O5S — CID 55627109

IUPACethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cc(C(C)C)nc4c3c(=O)[nH]c(=O)n4CC)ccc2s1
InChIInChI=1S/C24H24N4O5S/c1-5-28-20-19(22(30)27-24(28)32)15(11-16(26-20)12(3)4)21(29)25-14-7-8-17-13(9-14)10-18(34-17)23(31)33-6-2/h7-12H,5-6H2,1-4H3,(H,25,29)(H,27,30,32)
InChIKeyDRSDYCRFGWTYGX-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.87
Rot. Bonds6

About ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate

ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 55627109) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID55627109
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Nameethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cc(C(C)C)nc4c3c(=O)[nH]c(=O)n4CC)ccc2s1
InChIInChI=1S/C24H24N4O5S/c1-5-28-20-19(22(30)27-24(28)32)15(11-16(26-20)12(3)4)21(29)25-14-7-8-17-13(9-14)10-18(34-17)23(31)33-6-2/h7-12H,5-6H2,1-4H3,(H,25,29)(H,27,30,32)
InChIKeyDRSDYCRFGWTYGX-UHFFFAOYSA-N
XLogP3.87
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 55627109) is ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3cc(C(C)C)nc4c3c(=O)[nH]c(=O)n4CC)ccc2s1.
What is the InChIKey of ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is DRSDYCRFGWTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-5-28-20-19(22(30)27-24(28)32)15(11-16(26-20)12(3)4)21(29)25-14-7-8-17-13(9-14)10-18(34-17)23(31)33-6-2/h7-12H,5-6H2,1-4H3,(H,25,29)(H,27,30,32).
What are the key properties of ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55627109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).