ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C22H23N5O2S — CID 24590018

IUPACethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCC(c4nc5ccccc5[nH]4)CC3)c2c1C
InChIInChI=1S/C22H23N5O2S/c1-3-29-22(28)18-13(2)17-20(23-12-24-21(17)30-18)27-10-8-14(9-11-27)19-25-15-6-4-5-7-16(15)26-19/h4-7,12,14H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyHWWTVFKREUPYQH-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.44
Rot. Bonds4

About ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24590018) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24590018
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Nameethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCC(c4nc5ccccc5[nH]4)CC3)c2c1C
InChIInChI=1S/C22H23N5O2S/c1-3-29-22(28)18-13(2)17-20(23-12-24-21(17)30-18)27-10-8-14(9-11-27)19-25-15-6-4-5-7-16(15)26-19/h4-7,12,14H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyHWWTVFKREUPYQH-UHFFFAOYSA-N
XLogP4.44
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 24590018) is ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCC(c4nc5ccccc5[nH]4)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HWWTVFKREUPYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-3-29-22(28)18-13(2)17-20(23-12-24-21(17)30-18)27-10-8-14(9-11-27)19-25-15-6-4-5-7-16(15)26-19/h4-7,12,14H,3,8-11H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24590018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).