ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C23H26N4O3S2 — CID 2414249

IUPACethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2c1C
InChIInChI=1S/C23H26N4O3S2/c1-3-30-23(29)19-14(2)18-21(27-11-9-15(10-12-27)20(24)28)25-17(26-22(18)32-19)13-31-16-7-5-4-6-8-16/h4-8,15H,3,9-13H2,1-2H3,(H2,24,28)
InChIKeyBWVZISVNVMKJBZ-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.17
Rot. Bonds7

About ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2414249) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2414249
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Nameethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2c1C
InChIInChI=1S/C23H26N4O3S2/c1-3-30-23(29)19-14(2)18-21(27-11-9-15(10-12-27)20(24)28)25-17(26-22(18)32-19)13-31-16-7-5-4-6-8-16/h4-8,15H,3,9-13H2,1-2H3,(H2,24,28)
InChIKeyBWVZISVNVMKJBZ-UHFFFAOYSA-N
XLogP4.17
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2414249) is ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2c1C.
What is the InChIKey of ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BWVZISVNVMKJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-3-30-23(29)19-14(2)18-21(27-11-9-15(10-12-27)20(24)28)25-17(26-22(18)32-19)13-31-16-7-5-4-6-8-16/h4-8,15H,3,9-13H2,1-2H3,(H2,24,28).
What are the key properties of ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2414249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).