2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C19H17BrN4O3S2 — CID 136617204

About 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 136617204) has the molecular formula C19H17BrN4O3S2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 136617204
• Molecular Formula: C19H17BrN4O3S2
• Molecular Weight: 493.41 g/mol
• Exact Mass: 491.99
• IUPAC Name: 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1)NCc1cccs1
• InChI: InChI=1S/C19H17BrN4O3S2/c20-12-3-5-13(6-4-12)22-18(27)11-29-19-23-14(9-17(26)24-19)8-16(25)21-10-15-2-1-7-28-15/h1-7,9H,8,10-11H2,(H,21,25)(H,22,27)(H,23,24,26)
• InChIKey: MZRRARMAOFFXHU-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.41
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 136617204) is 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1)NCc1cccs1.

What is the InChIKey of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is MZRRARMAOFFXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S2/c20-12-3-5-13(6-4-12)22-18(27)11-29-19-23-14(9-17(26)24-19)8-16(25)21-10-15-2-1-7-28-15/h1-7,9H,8,10-11H2,(H,21,25)(H,22,27)(H,23,24,26).

What are the key properties of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?

2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 493.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 136617204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).