6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid

C18H11ClN4O5S2 — CID 159325420

IUPAC6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(-c2cccs2)n1.O=C(O)c1cc(Cl)nc(-c2cccs2)n1
InChIInChI=1S/C9H5ClN2O2S.C9H6N2O3S/c10-7-4-5(9(13)14)11-8(12-7)6-2-1-3-15-6;12-7-4-5(9(13)14)10-8(11-7)6-2-1-3-15-6/h1-4H,(H,13,14);1-4H,(H,13,14)(H,10,11,12)
InChIKeyLEHKNXDJNDNPGP-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.75
Rot. Bonds4

About 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid

6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid (PubChem CID 159325420) has the molecular formula C18H11ClN4O5S2 and a molecular weight of 462.90 g/mol. Its IUPAC name is 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid
PubChem CID159325420
Molecular FormulaC18H11ClN4O5S2
Molecular Weight462.90 g/mol
Exact Mass461.99
IUPAC Name6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(-c2cccs2)n1.O=C(O)c1cc(Cl)nc(-c2cccs2)n1
InChIInChI=1S/C9H5ClN2O2S.C9H6N2O3S/c10-7-4-5(9(13)14)11-8(12-7)6-2-1-3-15-6;12-7-4-5(9(13)14)10-8(11-7)6-2-1-3-15-6/h1-4H,(H,13,14);1-4H,(H,13,14)(H,10,11,12)
InChIKeyLEHKNXDJNDNPGP-UHFFFAOYSA-N
XLogP3.75
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-Amino-5-chloro-2-(5-chlorothiophen-2-yl)-pyrimidine-6-carboxylic acid
CID 58291660
4-Amino-2-thiophen-2-ylpyrimidine-6-carboxylic acid
CID 58291707
6-Chloro-2-(thiophen-2-YL)pyrimidine-4-carboxylic acid
CID 58291709
6-Amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;ethyl 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylate
CID 158259868
6-Amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 161082339
6-Amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 161865377
6-Methyl-2-(thiophen-2-yl)pyrimidine-4-carboxylic acid
CID 62745013
6-[[2-[(5-Chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid
CID 63642557
6-[3-(5-Chlorothiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003318
6-Chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid
CID 82168813
6-(Methylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82169719
6-(Ethylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82169824

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid (CID 159325420) is 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]c(-c2cccs2)n1.O=C(O)c1cc(Cl)nc(-c2cccs2)n1.
What is the InChIKey of 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid?
The InChIKey is LEHKNXDJNDNPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S.C9H6N2O3S/c10-7-4-5(9(13)14)11-8(12-7)6-2-1-3-15-6;12-7-4-5(9(13)14)10-8(11-7)6-2-1-3-15-6/h1-4H,(H,13,14);1-4H,(H,13,14)(H,10,11,12).
What are the key properties of 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid?
6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid has a molecular weight of 462.90 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 159325420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).