methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C22H25N3O4S — CID 93195484

IUPACmethyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC)sc2nc(CN(C[C@@H](O)c3ccccc3)C3CC3)[nH]c(=O)c12
InChIInChI=1S/C22H25N3O4S/c1-3-15-18-20(27)23-17(24-21(18)30-19(15)22(28)29-2)12-25(14-9-10-14)11-16(26)13-7-5-4-6-8-13/h4-8,14,16,26H,3,9-12H2,1-2H3,(H,23,24,27)/t16-/m1/s1
InChIKeyPLSATSYXQFQXIX-MRXNPFEDSA-N
MW427.53 g/mol
LogP3.03
Rot. Bonds8

About methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195484) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID93195484
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namemethyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC)sc2nc(CN(C[C@@H](O)c3ccccc3)C3CC3)[nH]c(=O)c12
InChIInChI=1S/C22H25N3O4S/c1-3-15-18-20(27)23-17(24-21(18)30-19(15)22(28)29-2)12-25(14-9-10-14)11-16(26)13-7-5-4-6-8-13/h4-8,14,16,26H,3,9-12H2,1-2H3,(H,23,24,27)/t16-/m1/s1
InChIKeyPLSATSYXQFQXIX-MRXNPFEDSA-N
XLogP3.03
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195484) is methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCc1c(C(=O)OC)sc2nc(CN(C[C@@H](O)c3ccccc3)C3CC3)[nH]c(=O)c12.
What is the InChIKey of methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PLSATSYXQFQXIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-15-18-20(27)23-17(24-21(18)30-19(15)22(28)29-2)12-25(14-9-10-14)11-16(26)13-7-5-4-6-8-13/h4-8,14,16,26H,3,9-12H2,1-2H3,(H,23,24,27)/t16-/m1/s1.
What are the key properties of methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).