6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C38H40N4O6S — CID 70121817

IUPAC6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1ccc(CN2CCc3c(sc(NC4CCCCO4)c3C(=O)O)C2CNC(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C38H40N4O6S/c1-46-27-12-10-24(11-13-27)22-42-17-16-29-34(38(44)45)37(41-33-9-5-6-18-47-33)49-35(29)32(42)21-39-36(43)31-20-26-19-28(14-15-30(26)40-31)48-23-25-7-3-2-4-8-25/h2-4,7-8,10-15,19-20,32-33,40-41H,5-6,9,16-18,21-23H2,1H3,(H,39,43)(H,44,45)
InChIKeyVKOMOXUAKGFLDU-UHFFFAOYSA-N
MW680.83 g/mol
LogP6.98
Rot. Bonds12

About 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 70121817) has the molecular formula C38H40N4O6S and a molecular weight of 680.83 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID70121817
Molecular FormulaC38H40N4O6S
Molecular Weight680.83 g/mol
Exact Mass680.27
IUPAC Name6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1ccc(CN2CCc3c(sc(NC4CCCCO4)c3C(=O)O)C2CNC(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C38H40N4O6S/c1-46-27-12-10-24(11-13-27)22-42-17-16-29-34(38(44)45)37(41-33-9-5-6-18-47-33)49-35(29)32(42)21-39-36(43)31-20-26-19-28(14-15-30(26)40-31)48-23-25-7-3-2-4-8-25/h2-4,7-8,10-15,19-20,32-33,40-41H,5-6,9,16-18,21-23H2,1H3,(H,39,43)(H,44,45)
InChIKeyVKOMOXUAKGFLDU-UHFFFAOYSA-N
XLogP6.98
TPSA125.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 70121817) is 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is COc1ccc(CN2CCc3c(sc(NC4CCCCO4)c3C(=O)O)C2CNC(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is VKOMOXUAKGFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O6S/c1-46-27-12-10-24(11-13-27)22-42-17-16-29-34(38(44)45)37(41-33-9-5-6-18-47-33)49-35(29)32(42)21-39-36(43)31-20-26-19-28(14-15-30(26)40-31)48-23-25-7-3-2-4-8-25/h2-4,7-8,10-15,19-20,32-33,40-41H,5-6,9,16-18,21-23H2,1H3,(H,39,43)(H,44,45).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 680.83 g/mol, XLogP of 6.98, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 70121817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).