N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C31H38N2O4S — CID 46010514

About N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 46010514) has the molecular formula C31H38N2O4S and a molecular weight of 534.72 g/mol. Its IUPAC name is N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 46010514
• Molecular Formula: C31H38N2O4S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.26
• IUPAC Name: N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C31H38N2O4S/c1-6-22(4)33(31(35)24-9-11-25(36-5)12-10-24)19-30(34)32-17-15-29-27(16-18-38-29)28(32)20-37-26-13-7-23(8-14-26)21(2)3/h7-14,16,18,21-22,28H,6,15,17,19-20H2,1-5H3
• InChIKey: KHHSMGGEYMCXOD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The IUPAC name of N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 46010514) is N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

What is the SMILES notation for N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The canonical SMILES for N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is CCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)c1ccc(OC)cc1.

What is the InChIKey of N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The InChIKey is KHHSMGGEYMCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4S/c1-6-22(4)33(31(35)24-9-11-25(36-5)12-10-24)19-30(34)32-17-15-29-27(16-18-38-29)28(32)20-37-26-13-7-23(8-14-26)21(2)3/h7-14,16,18,21-22,28H,6,15,17,19-20H2,1-5H3.

What are the key properties of N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 534.72 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-methoxy-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 46010514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).