ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate

C21H23N3O4S — CID 139560371

IUPACethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1
InChIInChI=1S/C21H23N3O4S/c1-5-27-19(25)17-23-16(15-9-10-29-18(15)24-17)14-8-6-7-13(11-14)12-22-20(26)28-21(2,3)4/h6-11H,5,12H2,1-4H3,(H,22,26)
InChIKeySBULWLFAUYIREX-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.56
Rot. Bonds5

About ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate

ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 139560371) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID139560371
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1
InChIInChI=1S/C21H23N3O4S/c1-5-27-19(25)17-23-16(15-9-10-29-18(15)24-17)14-8-6-7-13(11-14)12-22-20(26)28-21(2,3)4/h6-11H,5,12H2,1-4H3,(H,22,26)
InChIKeySBULWLFAUYIREX-UHFFFAOYSA-N
XLogP4.56
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate (CID 139560371) is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1.
What is the InChIKey of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is SBULWLFAUYIREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-27-19(25)17-23-16(15-9-10-29-18(15)24-17)14-8-6-7-13(11-14)12-22-20(26)28-21(2,3)4/h6-11H,5,12H2,1-4H3,(H,22,26).
What are the key properties of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 139560371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).