(7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C23H29N5O4S — CID 174206176

About (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174206176) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 174206176
• Molecular Formula: C23H29N5O4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.19
• IUPAC Name: (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: C[C@@H](Cn1cccn1)c1nc2c3c(ccc2n1[C@@H]1CCCS(=O)(=O)C1)N(C(=O)O)[C@@H](C)CC3
• InChI: InChI=1S/C23H29N5O4S/c1-15(13-26-11-4-10-24-26)22-25-21-18-7-6-16(2)27(23(29)30)19(18)8-9-20(21)28(22)17-5-3-12-33(31,32)14-17/h4,8-11,15-17H,3,5-7,12-14H2,1-2H3,(H,29,30)/t15-,16-,17+/m0/s1
• InChIKey: FCVLARLXPRDTTG-YESZJQIVSA-N
• XLogP: 3.61
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174206176) is (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@@H](Cn1cccn1)c1nc2c3c(ccc2n1[C@@H]1CCCS(=O)(=O)C1)N(C(=O)O)[C@@H](C)CC3.

What is the InChIKey of (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is FCVLARLXPRDTTG-YESZJQIVSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-15(13-26-11-4-10-24-26)22-25-21-18-7-6-16(2)27(23(29)30)19(18)8-9-20(21)28(22)17-5-3-12-33(31,32)14-17/h4,8-11,15-17H,3,5-7,12-14H2,1-2H3,(H,29,30)/t15-,16-,17+/m0/s1.

What are the key properties of (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

(7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(3R)-1,1-dioxothian-3-yl]-7-methyl-2-[(2S)-1-pyrazol-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174206176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).