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

C17H19N3O6S — CID 135434473

IUPAC2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCC1CCCCC1
InChIInChI=1S/C17H19N3O6S/c21-12-11(16(23)24)19-14(20-15(12)22)13-10(6-7-27-13)18-17(25)26-8-9-4-2-1-3-5-9/h6-7,9,21H,1-5,8H2,(H,18,25)(H,23,24)(H,19,20,22)
InChIKeyRZOJVTHRAHJBHA-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.03
Rot. Bonds5

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

2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434473) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434473
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCC1CCCCC1
InChIInChI=1S/C17H19N3O6S/c21-12-11(16(23)24)19-14(20-15(12)22)13-10(6-7-27-13)18-17(25)26-8-9-4-2-1-3-5-9/h6-7,9,21H,1-5,8H2,(H,18,25)(H,23,24)(H,19,20,22)
InChIKeyRZOJVTHRAHJBHA-UHFFFAOYSA-N
XLogP3.03
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434473) is 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCC1CCCCC1.
What is the InChIKey of 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is RZOJVTHRAHJBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c21-12-11(16(23)24)19-14(20-15(12)22)13-10(6-7-27-13)18-17(25)26-8-9-4-2-1-3-5-9/h6-7,9,21H,1-5,8H2,(H,18,25)(H,23,24)(H,19,20,22).
What are the key properties of 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylmethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).