N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C30H33N5O4S — CID 169199083

About N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 169199083) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 169199083
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CCC1CCC(C(=O)NCc2cc3c(s2)C(N)=NCC3)N1C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C30H33N5O4S/c1-2-21-10-13-25(30(38)33-17-24-16-20-14-15-32-28(31)27(20)40-24)35(21)26(36)18-34-29(37)19-8-11-23(12-9-19)39-22-6-4-3-5-7-22/h3-9,11-12,16,21,25H,2,10,13-15,17-18H2,1H3,(H2,31,32)(H,33,38)(H,34,37)
• InChIKey: AYATXZFQDYWBIW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 126.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 169199083) is N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is CCC1CCC(C(=O)NCc2cc3c(s2)C(N)=NCC3)N1C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is AYATXZFQDYWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-2-21-10-13-25(30(38)33-17-24-16-20-14-15-32-28(31)27(20)40-24)35(21)26(36)18-34-29(37)19-8-11-23(12-9-19)39-22-6-4-3-5-7-22/h3-9,11-12,16,21,25H,2,10,13-15,17-18H2,1H3,(H2,31,32)(H,33,38)(H,34,37).

What are the key properties of N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-amino-4,5-dihydrothieno[2,3-c]pyridin-2-yl)methyl]-5-ethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169199083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).