3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide

C22H19BrClN5O4S — CID 59549458

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide (PubChem CID 59549458) has the molecular formula C22H19BrClN5O4S and a molecular weight of 564.85 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide
• PubChem CID: 59549458
• Molecular Formula: C22H19BrClN5O4S
• Molecular Weight: 564.85 g/mol
• Exact Mass: 563.00
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide
• SMILES: CC1Cc2ccc(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)c(C(=O)NC3CC3)c2S1(=O)=O
• InChI: InChI=1S/C22H19BrClN5O4S/c1-11-9-12-4-7-15(18(19(12)34(11,32)33)22(31)26-13-5-6-13)27-21(30)16-10-17(23)28-29(16)20-14(24)3-2-8-25-20/h2-4,7-8,10-11,13H,5-6,9H2,1H3,(H,26,31)(H,27,30)
• InChIKey: ZWWRDIOYKCAHKQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 123.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.85
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide (CID 59549458) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide is CC1Cc2ccc(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)c(C(=O)NC3CC3)c2S1(=O)=O.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide?

The InChIKey is ZWWRDIOYKCAHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN5O4S/c1-11-9-12-4-7-15(18(19(12)34(11,32)33)22(31)26-13-5-6-13)27-21(30)16-10-17(23)28-29(16)20-14(24)3-2-8-25-20/h2-4,7-8,10-11,13H,5-6,9H2,1H3,(H,26,31)(H,27,30).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide has a molecular weight of 564.85 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[7-(cyclopropylcarbamoyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 59549458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).