4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C17H15N5O2S3 — CID 135925526

About 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135925526) has the molecular formula C17H15N5O2S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
• PubChem CID: 135925526
• Molecular Formula: C17H15N5O2S3
• Molecular Weight: 417.54 g/mol
• Exact Mass: 417.04
• IUPAC Name: 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
• SMILES: Nc1cc(=O)[nH]c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)n1
• InChI: InChI=1S/C17H15N5O2S3/c18-14-8-15(23)20-17(19-14)27-9-16(24)22-11(13-4-2-6-26-13)7-10(21-22)12-3-1-5-25-12/h1-6,8,11H,7,9H2,(H3,18,19,20,23)/t11-/m0/s1
• InChIKey: UBNWPKOOARAQHH-NSHDSACASA-N
• XLogP: 2.95
• TPSA: 104.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?

The IUPAC name of 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135925526) is 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?

The canonical SMILES for 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)n1.

What is the InChIKey of 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?

The InChIKey is UBNWPKOOARAQHH-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N5O2S3/c18-14-8-15(23)20-17(19-14)27-9-16(24)22-11(13-4-2-6-26-13)7-10(21-22)12-3-1-5-25-12/h1-6,8,11H,7,9H2,(H3,18,19,20,23)/t11-/m0/s1.

What are the key properties of 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?

4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 417.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135925526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).