N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide

C26H31ClN4O3S — CID 169185622

About N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide

N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide (PubChem CID 169185622) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide
• PubChem CID: 169185622
• Molecular Formula: C26H31ClN4O3S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide
• SMILES: COc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCN2C)CCCC1=O
• InChI: InChI=1S/C26H31ClN4O3S/c1-31-13-5-6-18(31)16-34-23-15-28-12-11-17(23)14-29-20-8-4-10-22(32)24(20)26(35)30-21-9-3-7-19(27)25(21)33-2/h3,7,9,11-12,15,18,29H,4-6,8,10,13-14,16H2,1-2H3,(H,30,35)/t18-/m0/s1
• InChIKey: PRXKKZYRTFLPOL-SFHVURJKSA-N
• XLogP: 4.75
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide?

The IUPAC name of N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide (CID 169185622) is N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide.

What is the SMILES notation for N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide?

The canonical SMILES for N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide is COc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CCCN2C)CCCC1=O.

What is the InChIKey of N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide?

The InChIKey is PRXKKZYRTFLPOL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-31-13-5-6-18(31)16-34-23-15-28-12-11-17(23)14-29-20-8-4-10-22(32)24(20)26(35)30-21-9-3-7-19(27)25(21)33-2/h3,7,9,11-12,15,18,29H,4-6,8,10,13-14,16H2,1-2H3,(H,30,35)/t18-/m0/s1.

What are the key properties of N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide?

N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide has a molecular weight of 515.08 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide is sourced from PubChem (CID 169185622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).