7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C25H18N6O4S — CID 59461678

IUPAC7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5cc6ccccc6s5)c[nH]c34)cc2N1
InChIInChI=1S/C25H18N6O4S/c32-20-11-35-17-6-5-13(7-15(17)30-20)9-27-25(34)23-22-21(28-12-29-23)16(10-26-22)31-24(33)19-8-14-3-1-2-4-18(14)36-19/h1-8,10,12,26H,9,11H2,(H,27,34)(H,30,32)(H,31,33)
InChIKeyFMWOOBZBDIJVCL-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.69
Rot. Bonds5

About 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59461678) has the molecular formula C25H18N6O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59461678
Molecular FormulaC25H18N6O4S
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5cc6ccccc6s5)c[nH]c34)cc2N1
InChIInChI=1S/C25H18N6O4S/c32-20-11-35-17-6-5-13(7-15(17)30-20)9-27-25(34)23-22-21(28-12-29-23)16(10-26-22)31-24(33)19-8-14-3-1-2-4-18(14)36-19/h1-8,10,12,26H,9,11H2,(H,27,34)(H,30,32)(H,31,33)
InChIKeyFMWOOBZBDIJVCL-UHFFFAOYSA-N
XLogP3.69
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59461678) is 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5cc6ccccc6s5)c[nH]c34)cc2N1.
What is the InChIKey of 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is FMWOOBZBDIJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O4S/c32-20-11-35-17-6-5-13(7-15(17)30-20)9-27-25(34)23-22-21(28-12-29-23)16(10-26-22)31-24(33)19-8-14-3-1-2-4-18(14)36-19/h1-8,10,12,26H,9,11H2,(H,27,34)(H,30,32)(H,31,33).
What are the key properties of 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophene-2-carbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59461678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).