(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one

C32H33N3O2S — CID 98637901

About (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one

(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 98637901) has the molecular formula C32H33N3O2S and a molecular weight of 523.70 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
• PubChem CID: 98637901
• Molecular Formula: C32H33N3O2S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.23
• IUPAC Name: (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C32H33N3O2S/c1-22-7-3-6-10-27(22)30-28-14-20-38-29(28)13-15-35(30)23(2)31(36)33-16-18-34(19-17-33)32(37)26-12-11-24-8-4-5-9-25(24)21-26/h3-12,14,20-21,23,30H,13,15-19H2,1-2H3/t23-,30+/m1/s1
• InChIKey: QSZBAPLRLYFOLQ-DJUQAAIZSA-N
• XLogP: 5.53
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 98637901) is (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1.

What is the InChIKey of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one?

The InChIKey is QSZBAPLRLYFOLQ-DJUQAAIZSA-N. The full InChI is InChI=1S/C32H33N3O2S/c1-22-7-3-6-10-27(22)30-28-14-20-38-29(28)13-15-35(30)23(2)31(36)33-16-18-34(19-17-33)32(37)26-12-11-24-8-4-5-9-25(24)21-26/h3-12,14,20-21,23,30H,13,15-19H2,1-2H3/t23-,30+/m1/s1.

What are the key properties of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one?

(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 523.70 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 98637901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).