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

C15H17N3O6S — CID 135434477

IUPAC2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C)COC(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C15H17N3O6S/c1-15(2,3)6-24-14(23)16-7-4-5-25-10(7)11-17-8(13(21)22)9(19)12(20)18-11/h4-5,19H,6H2,1-3H3,(H,16,23)(H,21,22)(H,17,18,20)
InChIKeyPFLPVRTZXGGOMB-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.50
Rot. Bonds4

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

2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434477) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434477
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C)COC(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C15H17N3O6S/c1-15(2,3)6-24-14(23)16-7-4-5-25-10(7)11-17-8(13(21)22)9(19)12(20)18-11/h4-5,19H,6H2,1-3H3,(H,16,23)(H,21,22)(H,17,18,20)
InChIKeyPFLPVRTZXGGOMB-UHFFFAOYSA-N
XLogP2.50
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

5,6-Dihydroxy-2-[3-(phenethyloxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434420
5,6-Dihydroxy-2-[3-(phenylcarbamoylamino)-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434464
5,6-Dihydroxy-2-(3-nitro-2-thienyl)pyrimidine-4-carboxylic acid
CID 135465482
(3-Amino-2-thienyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434542
5,6-Dihydroxy-2-[3-[[2-(2-thienyl)acetyl]amino]-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434429
5,6-dihydroxy-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434433
5,6-Dihydroxy-2-[3-[[2-(3-thienyl)acetyl]amino]-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434441
5,6-Dihydroxy-2-[3-[2-(3-thienyl)ethoxycarbonylamino]-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434450
2-[3-(Cyclohexylmethoxycarbonylamino)-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135434473
5,6-Dihydroxy-2-[3-(tetrahydrofuran-2-ylmethoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434476
5,6-Dihydroxy-2-[3-(isobutoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid
CID 135434485
2-[3-(Cyclopentoxycarbonylamino)-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135434486

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434477) is 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is CC(C)(C)COC(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is PFLPVRTZXGGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-15(2,3)6-24-14(23)16-7-4-5-25-10(7)11-17-8(13(21)22)9(19)12(20)18-11/h4-5,19H,6H2,1-3H3,(H,16,23)(H,21,22)(H,17,18,20).
What are the key properties of 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).