ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20N4O3S2 — CID 47094031

IUPACethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnc3sc(-c4ccccc4)cc23)NC(=O)NC1C
InChIInChI=1S/C21H20N4O3S2/c1-3-28-20(26)17-12(2)24-21(27)25-15(17)10-29-18-14-9-16(13-7-5-4-6-8-13)30-19(14)23-11-22-18/h4-9,11-12H,3,10H2,1-2H3,(H2,24,25,27)
InChIKeyTWZXWQOOENSATL-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.97
Rot. Bonds6

About ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 47094031) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID47094031
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Nameethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnc3sc(-c4ccccc4)cc23)NC(=O)NC1C
InChIInChI=1S/C21H20N4O3S2/c1-3-28-20(26)17-12(2)24-21(27)25-15(17)10-29-18-14-9-16(13-7-5-4-6-8-13)30-19(14)23-11-22-18/h4-9,11-12H,3,10H2,1-2H3,(H2,24,25,27)
InChIKeyTWZXWQOOENSATL-UHFFFAOYSA-N
XLogP3.97
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 47094031) is ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ncnc3sc(-c4ccccc4)cc23)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TWZXWQOOENSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-3-28-20(26)17-12(2)24-21(27)25-15(17)10-29-18-14-9-16(13-7-5-4-6-8-13)30-19(14)23-11-22-18/h4-9,11-12H,3,10H2,1-2H3,(H2,24,25,27).
What are the key properties of ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 47094031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).