tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate

C29H34ClN5O7S — CID 163224048

About tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate

tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate (PubChem CID 163224048) has the molecular formula C29H34ClN5O7S and a molecular weight of 632.14 g/mol. Its IUPAC name is tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate
• PubChem CID: 163224048
• Molecular Formula: C29H34ClN5O7S
• Molecular Weight: 632.14 g/mol
• Exact Mass: 631.19
• IUPAC Name: tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate
• SMILES: COc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CNC(=O)CO2)CCN(C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C29H34ClN5O7S/c1-29(2,3)42-28(38)35-11-9-20(24(27(35)37)26(43)34-21-7-5-6-19(30)25(21)39-4)32-12-17-8-10-31-14-22(17)41-15-18-13-33-23(36)16-40-18/h5-8,10,14,18,32H,9,11-13,15-16H2,1-4H3,(H,33,36)(H,34,43)/t18-/m0/s1
• InChIKey: OCKFBPKPFBSGAO-SFHVURJKSA-N
• XLogP: 3.59
• TPSA: 140.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate (CID 163224048) is tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate is COc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CNC(=O)CO2)CCN(C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate?

The InChIKey is OCKFBPKPFBSGAO-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34ClN5O7S/c1-29(2,3)42-28(38)35-11-9-20(24(27(35)37)26(43)34-21-7-5-6-19(30)25(21)39-4)32-12-17-8-10-31-14-22(17)41-15-18-13-33-23(36)16-40-18/h5-8,10,14,18,32H,9,11-13,15-16H2,1-4H3,(H,33,36)(H,34,43)/t18-/m0/s1.

What are the key properties of tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate?

tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate has a molecular weight of 632.14 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 163224048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).