N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide

C28H31N5O5S — CID 98409014

About N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (PubChem CID 98409014) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• PubChem CID: 98409014
• Molecular Formula: C28H31N5O5S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• SMILES: Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@H](c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C28H31N5O5S/c1-30-8-2-4-22(30)21-17-23(20-6-7-24-25(16-20)38-19-37-24)33(29-21)27(34)18-32(28(35)26-5-3-15-39-26)10-9-31-11-13-36-14-12-31/h2-8,15-16,23H,9-14,17-19H2,1H3/t23-/m0/s1
• InChIKey: YUVIMVGBSZFMQT-QHCPKHFHSA-N
• XLogP: 2.97
• TPSA: 88.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (CID 98409014) is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@H](c2ccc3c(c2)OCO3)C1.

What is the InChIKey of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The InChIKey is YUVIMVGBSZFMQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-30-8-2-4-22(30)21-17-23(20-6-7-24-25(16-20)38-19-37-24)33(29-21)27(34)18-32(28(35)26-5-3-15-39-26)10-9-31-11-13-36-14-12-31/h2-8,15-16,23H,9-14,17-19H2,1H3/t23-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 98409014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).