N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

C28H28ClN3O4S — CID 5276326

IUPACN-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOC[C@@H]3[C@@H](O)c3ccccc3)sc21
InChIInChI=1S/C28H28ClN3O4S/c1-31-16-23(27(35)30-14-18-7-9-20(29)10-8-18)26(34)22-13-21(37-28(22)31)15-32-11-12-36-17-24(32)25(33)19-5-3-2-4-6-19/h2-10,13,16,24-25,33H,11-12,14-15,17H2,1H3,(H,30,35)/t24-,25+/m1/s1
InChIKeySKINFMMPGRAZBS-RPBOFIJWSA-N
MW538.07 g/mol
LogP4.12
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 5276326) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
PubChem CID5276326
Molecular FormulaC28H28ClN3O4S
Molecular Weight538.07 g/mol
Exact Mass537.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOC[C@@H]3[C@@H](O)c3ccccc3)sc21
InChIInChI=1S/C28H28ClN3O4S/c1-31-16-23(27(35)30-14-18-7-9-20(29)10-8-18)26(34)22-13-21(37-28(22)31)15-32-11-12-36-17-24(32)25(33)19-5-3-2-4-6-19/h2-10,13,16,24-25,33H,11-12,14-15,17H2,1H3,(H,30,35)/t24-,25+/m1/s1
InChIKeySKINFMMPGRAZBS-RPBOFIJWSA-N
XLogP4.12
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 5276326) is N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOC[C@@H]3[C@@H](O)c3ccccc3)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is SKINFMMPGRAZBS-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-31-16-23(27(35)30-14-18-7-9-20(29)10-8-18)26(34)22-13-21(37-28(22)31)15-32-11-12-36-17-24(32)25(33)19-5-3-2-4-6-19/h2-10,13,16,24-25,33H,11-12,14-15,17H2,1H3,(H,30,35)/t24-,25+/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(S)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 5276326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).