5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C21H17N5O6S — CID 70309846

IUPAC5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(Cc1ccc2c(c1)NC(=O)CO2)Nc1cc(C(=O)NCc2ccc(C(=O)O)s2)ncn1
InChIInChI=1S/C21H17N5O6S/c27-18(6-11-1-3-15-13(5-11)25-19(28)9-32-15)26-17-7-14(23-10-24-17)20(29)22-8-12-2-4-16(33-12)21(30)31/h1-5,7,10H,6,8-9H2,(H,22,29)(H,25,28)(H,30,31)(H,23,24,26,27)
InChIKeyKGAFEVZEOKUJKM-UHFFFAOYSA-N
MW467.46 g/mol
LogP1.68
Rot. Bonds7

About 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 70309846) has the molecular formula C21H17N5O6S and a molecular weight of 467.46 g/mol. Its IUPAC name is 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID70309846
Molecular FormulaC21H17N5O6S
Molecular Weight467.46 g/mol
Exact Mass467.09
IUPAC Name5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(Cc1ccc2c(c1)NC(=O)CO2)Nc1cc(C(=O)NCc2ccc(C(=O)O)s2)ncn1
InChIInChI=1S/C21H17N5O6S/c27-18(6-11-1-3-15-13(5-11)25-19(28)9-32-15)26-17-7-14(23-10-24-17)20(29)22-8-12-2-4-16(33-12)21(30)31/h1-5,7,10H,6,8-9H2,(H,22,29)(H,25,28)(H,30,31)(H,23,24,26,27)
InChIKeyKGAFEVZEOKUJKM-UHFFFAOYSA-N
XLogP1.68
TPSA159.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[6-(1-aminoethenyl)pyrimidin-4-yl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 70307067
2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 71123375
6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123341
6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123401
methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 71123365
methyl 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 59462298
2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770297
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 59802537
7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143680102

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 70309846) is 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(Cc1ccc2c(c1)NC(=O)CO2)Nc1cc(C(=O)NCc2ccc(C(=O)O)s2)ncn1.
What is the InChIKey of 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is KGAFEVZEOKUJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6S/c27-18(6-11-1-3-15-13(5-11)25-19(28)9-32-15)26-17-7-14(23-10-24-17)20(29)22-8-12-2-4-16(33-12)21(30)31/h1-5,7,10H,6,8-9H2,(H,22,29)(H,25,28)(H,30,31)(H,23,24,26,27).
What are the key properties of 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 467.46 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70309846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).