2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C17H14N4O5S — CID 135434428

IUPAC2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C17H14N4O5S/c22-12-11(16(24)25)20-14(21-15(12)23)13-10(6-7-27-13)19-17(26)18-8-9-4-2-1-3-5-9/h1-7,22H,8H2,(H,24,25)(H2,18,19,26)(H,20,21,23)
InChIKeyMZHWDRCBVCOGDC-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.22
Rot. Bonds5

About 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434428) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434428
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C17H14N4O5S/c22-12-11(16(24)25)20-14(21-15(12)23)13-10(6-7-27-13)19-17(26)18-8-9-4-2-1-3-5-9/h1-7,22H,8H2,(H,24,25)(H2,18,19,26)(H,20,21,23)
InChIKeyMZHWDRCBVCOGDC-UHFFFAOYSA-N
XLogP2.22
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434428) is 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(NCc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is MZHWDRCBVCOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c22-12-11(16(24)25)20-14(21-15(12)23)13-10(6-7-27-13)19-17(26)18-8-9-4-2-1-3-5-9/h1-7,22H,8H2,(H,24,25)(H2,18,19,26)(H,20,21,23).
What are the key properties of 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 386.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).