1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea

C26H27N5OS — CID 10027127

IUPAC1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESCCNC(=O)N[C@@H]1CCN(Cc2ccc(-c3nc4cscc4nc3-c3ccccc3)cc2)C1
InChIInChI=1S/C26H27N5OS/c1-2-27-26(32)28-21-12-13-31(15-21)14-18-8-10-20(11-9-18)25-24(19-6-4-3-5-7-19)29-22-16-33-17-23(22)30-25/h3-11,16-17,21H,2,12-15H2,1H3,(H2,27,28,32)/t21-/m1/s1
InChIKeyMJBOFBIPDKCUNO-OAQYLSRUSA-N
MW457.60 g/mol
LogP4.92
Rot. Bonds6

About 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea

1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea (PubChem CID 10027127) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea
PubChem CID10027127
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESCCNC(=O)N[C@@H]1CCN(Cc2ccc(-c3nc4cscc4nc3-c3ccccc3)cc2)C1
InChIInChI=1S/C26H27N5OS/c1-2-27-26(32)28-21-12-13-31(15-21)14-18-8-10-20(11-9-18)25-24(19-6-4-3-5-7-19)29-22-16-33-17-23(22)30-25/h3-11,16-17,21H,2,12-15H2,1H3,(H2,27,28,32)/t21-/m1/s1
InChIKeyMJBOFBIPDKCUNO-OAQYLSRUSA-N
XLogP4.92
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea (CID 10027127) is 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea is CCNC(=O)N[C@@H]1CCN(Cc2ccc(-c3nc4cscc4nc3-c3ccccc3)cc2)C1.
What is the InChIKey of 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea?
The InChIKey is MJBOFBIPDKCUNO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-2-27-26(32)28-21-12-13-31(15-21)14-18-8-10-20(11-9-18)25-24(19-6-4-3-5-7-19)29-22-16-33-17-23(22)30-25/h3-11,16-17,21H,2,12-15H2,1H3,(H2,27,28,32)/t21-/m1/s1.
What are the key properties of 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea?
1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea has a molecular weight of 457.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 10027127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).