tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate

C29H37ClN4O7S — CID 170553175

IUPACtert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate
SMILESCOc1c(Cl)cccc1SNC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C/C1=N\Cc1ccncc1OCC(C)(C)OC
InChIInChI=1S/C29H37ClN4O7S/c1-28(2,3)41-27(37)34-15-20(32-13-18-11-12-31-14-22(18)40-17-29(4,5)39-7)24(21(35)16-34)26(36)33-42-23-10-8-9-19(30)25(23)38-6/h8-12,14,35H,13,15-17H2,1-7H3,(H,33,36)/b32-20+
InChIKeyONBGCWOUSGRINM-UZWMFBFFSA-N
MW621.16 g/mol
LogP5.37
Rot. Bonds10

About tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate

tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate (PubChem CID 170553175) has the molecular formula C29H37ClN4O7S and a molecular weight of 621.16 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate
PubChem CID170553175
Molecular FormulaC29H37ClN4O7S
Molecular Weight621.16 g/mol
Exact Mass620.21
IUPAC Nametert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate
SMILESCOc1c(Cl)cccc1SNC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C/C1=N\Cc1ccncc1OCC(C)(C)OC
InChIInChI=1S/C29H37ClN4O7S/c1-28(2,3)41-27(37)34-15-20(32-13-18-11-12-31-14-22(18)40-17-29(4,5)39-7)24(21(35)16-34)26(36)33-42-23-10-8-9-19(30)25(23)38-6/h8-12,14,35H,13,15-17H2,1-7H3,(H,33,36)/b32-20+
InChIKeyONBGCWOUSGRINM-UZWMFBFFSA-N
XLogP5.37
TPSA131.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate (CID 170553175) is tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate is COc1c(Cl)cccc1SNC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C/C1=N\Cc1ccncc1OCC(C)(C)OC.
What is the InChIKey of tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate?
The InChIKey is ONBGCWOUSGRINM-UZWMFBFFSA-N. The full InChI is InChI=1S/C29H37ClN4O7S/c1-28(2,3)41-27(37)34-15-20(32-13-18-11-12-31-14-22(18)40-17-29(4,5)39-7)24(21(35)16-34)26(36)33-42-23-10-8-9-19(30)25(23)38-6/h8-12,14,35H,13,15-17H2,1-7H3,(H,33,36)/b32-20+.
What are the key properties of tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate?
tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate has a molecular weight of 621.16 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-3-hydroxy-5-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylimino]-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 170553175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).