N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide

C26H29ClN2O4S — CID 93166689

About N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide

N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 93166689) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 93166689
• Molecular Formula: C26H29ClN2O4S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
• SMILES: Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccco2)C(C)(C)C)ccc1Cl
• InChI: InChI=1S/C26H29ClN2O4S/c1-17-14-18(7-8-20(17)27)33-16-21-19-10-13-34-23(19)9-11-28(21)24(30)15-29(26(2,3)4)25(31)22-6-5-12-32-22/h5-8,10,12-14,21H,9,11,15-16H2,1-4H3/t21-/m1/s1
• InChIKey: FDPMULJFIZNHDY-OAQYLSRUSA-N
• XLogP: 5.75
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (CID 93166689) is N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide is Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccco2)C(C)(C)C)ccc1Cl.

What is the InChIKey of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is FDPMULJFIZNHDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-17-14-18(7-8-20(17)27)33-16-21-19-10-13-34-23(19)9-11-28(21)24(30)15-29(26(2,3)4)25(31)22-6-5-12-32-22/h5-8,10,12-14,21H,9,11,15-16H2,1-4H3/t21-/m1/s1.

What are the key properties of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 501.05 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 93166689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).