5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

C22H20N4O2S2 — CID 59468482

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCc4cccs4)s3)n2)c1
InChIInChI=1S/C22H20N4O2S2/c1-14(27)15-4-2-5-16(12-15)25-22-23-10-9-18(26-22)19-7-8-20(30-19)21(28)24-13-17-6-3-11-29-17/h2-12,14,27H,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyAMXKWGYEYILGMK-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.99
Rot. Bonds7

About 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 59468482) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID59468482
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCc4cccs4)s3)n2)c1
InChIInChI=1S/C22H20N4O2S2/c1-14(27)15-4-2-5-16(12-15)25-22-23-10-9-18(26-22)19-7-8-20(30-19)21(28)24-13-17-6-3-11-29-17/h2-12,14,27H,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyAMXKWGYEYILGMK-UHFFFAOYSA-N
XLogP4.99
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 59468482) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCc4cccs4)s3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is AMXKWGYEYILGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-14(27)15-4-2-5-16(12-15)25-22-23-10-9-18(26-22)19-7-8-20(30-19)21(28)24-13-17-6-3-11-29-17/h2-12,14,27H,13H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59468482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).