N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C23H19Cl2N5O3S — CID 2317424

About N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 2317424) has the molecular formula C23H19Cl2N5O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 2317424
• Molecular Formula: C23H19Cl2N5O3S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 515.06
• IUPAC Name: N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: O=C(NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H19Cl2N5O3S/c24-16-8-7-14(11-17(16)25)27-23(33)30-29-21(31)19(28-22(32)20-6-3-9-34-20)10-13-12-26-18-5-2-1-4-15(13)18/h1-9,11-12,19,26H,10H2,(H,28,32)(H,29,31)(H2,27,30,33)/t19-/m0/s1
• InChIKey: HNZYNSVEDFTBLB-IBGZPJMESA-N
• XLogP: 4.73
• TPSA: 115.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 2317424) is N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is HNZYNSVEDFTBLB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19Cl2N5O3S/c24-16-8-7-14(11-17(16)25)27-23(33)30-29-21(31)19(28-22(32)20-6-3-9-34-20)10-13-12-26-18-5-2-1-4-15(13)18/h1-9,11-12,19,26H,10H2,(H,28,32)(H,29,31)(H2,27,30,33)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 516.41 g/mol, XLogP of 4.73, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2317424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).