3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid

C31H37FN4O6S2 — CID 67208660

About 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid

3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid (PubChem CID 67208660) has the molecular formula C31H37FN4O6S2 and a molecular weight of 644.79 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
• PubChem CID: 67208660
• Molecular Formula: C31H37FN4O6S2
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.21
• IUPAC Name: 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid
• SMILES: C[C@@H]1COCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(C4=CCC(F)C=C4)sc3C(=O)O)[C@H](C3CCCCC3)C2)cn1
• InChI: InChI=1S/C31H37FN4O6S2/c1-20-19-42-14-13-35(20)28-12-11-24(16-33-28)44(40,41)34-17-26(21-5-3-2-4-6-21)36(29(37)18-34)25-15-27(43-30(25)31(38)39)22-7-9-23(32)10-8-22/h7-9,11-12,15-16,20-21,23,26H,2-6,10,13-14,17-19H2,1H3,(H,38,39)/t20-,23?,26+/m1/s1
• InChIKey: QNZRSHBMADOPLH-MBPASQAPSA-N
• XLogP: 4.73
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid (CID 67208660) is 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid is C[C@@H]1COCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(C4=CCC(F)C=C4)sc3C(=O)O)[C@H](C3CCCCC3)C2)cn1.

What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?

The InChIKey is QNZRSHBMADOPLH-MBPASQAPSA-N. The full InChI is InChI=1S/C31H37FN4O6S2/c1-20-19-42-14-13-35(20)28-12-11-24(16-33-28)44(40,41)34-17-26(21-5-3-2-4-6-21)36(29(37)18-34)25-15-27(43-30(25)31(38)39)22-7-9-23(32)10-8-22/h7-9,11-12,15-16,20-21,23,26H,2-6,10,13-14,17-19H2,1H3,(H,38,39)/t20-,23?,26+/m1/s1.

What are the key properties of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid?

3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid has a molecular weight of 644.79 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorocyclohexa-1,5-dien-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67208660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).