methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate

C31H32N2O5S — CID 71124729

IUPACmethyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C)CC1)C1CCOC1
InChIInChI=1S/C31H32N2O5S/c1-19-5-7-22(8-6-19)30(34)33(23-13-15-37-18-23)25-17-28(39-29(25)31(35)36-2)21-11-9-20(10-12-21)27-16-24-26(38-27)4-3-14-32-24/h3-4,9-12,14,16-17,19,22-23H,5-8,13,15,18H2,1-2H3
InChIKeySVKWZCGVHNVDIL-UHFFFAOYSA-N
MW544.67 g/mol
LogP6.96
Rot. Bonds6

About methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate

methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate (PubChem CID 71124729) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
PubChem CID71124729
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Namemethyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C)CC1)C1CCOC1
InChIInChI=1S/C31H32N2O5S/c1-19-5-7-22(8-6-19)30(34)33(23-13-15-37-18-23)25-17-28(39-29(25)31(35)36-2)21-11-9-20(10-12-21)27-16-24-26(38-27)4-3-14-32-24/h3-4,9-12,14,16-17,19,22-23H,5-8,13,15,18H2,1-2H3
InChIKeySVKWZCGVHNVDIL-UHFFFAOYSA-N
XLogP6.96
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate (CID 71124729) is methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C)CC1)C1CCOC1.
What is the InChIKey of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate?
The InChIKey is SVKWZCGVHNVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-19-5-7-22(8-6-19)30(34)33(23-13-15-37-18-23)25-17-28(39-29(25)31(35)36-2)21-11-9-20(10-12-21)27-16-24-26(38-27)4-3-14-32-24/h3-4,9-12,14,16-17,19,22-23H,5-8,13,15,18H2,1-2H3.
What are the key properties of methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate?
methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate has a molecular weight of 544.67 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 71124729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).