methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate

C22H28N4O6S2 — CID 58967478

IUPACmethyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(C)(=O)=O)c2N)nc1
InChIInChI=1S/C22H28N4O6S2/c1-32-22(29)14-8-9-17(24-11-14)26-20(27)15(10-13-6-4-3-5-7-13)25-21(28)19-18(23)16(12-33-19)34(2,30)31/h8-9,11-13,15H,3-7,10,23H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyWLKFNSIUDMMDTF-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.62
Rot. Bonds8

About methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate

methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate (PubChem CID 58967478) has the molecular formula C22H28N4O6S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
PubChem CID58967478
Molecular FormulaC22H28N4O6S2
Molecular Weight508.62 g/mol
Exact Mass508.15
IUPAC Namemethyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(C)(=O)=O)c2N)nc1
InChIInChI=1S/C22H28N4O6S2/c1-32-22(29)14-8-9-17(24-11-14)26-20(27)15(10-13-6-4-3-5-7-13)25-21(28)19-18(23)16(12-33-19)34(2,30)31/h8-9,11-13,15H,3-7,10,23H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyWLKFNSIUDMMDTF-UHFFFAOYSA-N
XLogP2.62
TPSA157.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate (CID 58967478) is methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(C)(=O)=O)c2N)nc1.
What is the InChIKey of methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The InChIKey is WLKFNSIUDMMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S2/c1-32-22(29)14-8-9-17(24-11-14)26-20(27)15(10-13-6-4-3-5-7-13)25-21(28)19-18(23)16(12-33-19)34(2,30)31/h8-9,11-13,15H,3-7,10,23H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58967478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).