ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

C23H27N3O3S2 — CID 5136089

IUPACethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(=O)NC(C)CCc3ccccc3)c2c1C
InChIInChI=1S/C23H27N3O3S2/c1-5-29-23(28)20-15(3)19-21(25-16(4)26-22(19)31-20)30-13-18(27)24-14(2)11-12-17-9-7-6-8-10-17/h6-10,14H,5,11-13H2,1-4H3,(H,24,27)
InChIKeyYZXJKUSVBRYWQK-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.71
Rot. Bonds9

About ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 5136089) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID5136089
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Nameethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(=O)NC(C)CCc3ccccc3)c2c1C
InChIInChI=1S/C23H27N3O3S2/c1-5-29-23(28)20-15(3)19-21(25-16(4)26-22(19)31-20)30-13-18(27)24-14(2)11-12-17-9-7-6-8-10-17/h6-10,14H,5,11-13H2,1-4H3,(H,24,27)
InChIKeyYZXJKUSVBRYWQK-UHFFFAOYSA-N
XLogP4.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 5136089) is ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC(C)CCc3ccccc3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YZXJKUSVBRYWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-5-29-23(28)20-15(3)19-21(25-16(4)26-22(19)31-20)30-13-18(27)24-14(2)11-12-17-9-7-6-8-10-17/h6-10,14H,5,11-13H2,1-4H3,(H,24,27).
What are the key properties of ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 5136089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).