2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

C27H28N2O2S — CID 66997979

IUPAC2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCCc1ccccc1C(=O)NC[C@@H]1C2C[C@H]2CN1C(=O)c1ccsc1-c1cccc(C)c1
InChIInChI=1S/C27H28N2O2S/c1-3-18-8-4-5-10-21(18)26(30)28-15-24-23-14-20(23)16-29(24)27(31)22-11-12-32-25(22)19-9-6-7-17(2)13-19/h4-13,20,23-24H,3,14-16H2,1-2H3,(H,28,30)/t20-,23?,24+/m0/s1
InChIKeyUNQBXTMLCWQKAA-OTHQKOMUSA-N
MW444.60 g/mol
LogP5.18
Rot. Bonds6

About 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 66997979) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID66997979
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESCCc1ccccc1C(=O)NC[C@@H]1C2C[C@H]2CN1C(=O)c1ccsc1-c1cccc(C)c1
InChIInChI=1S/C27H28N2O2S/c1-3-18-8-4-5-10-21(18)26(30)28-15-24-23-14-20(23)16-29(24)27(31)22-11-12-32-25(22)19-9-6-7-17(2)13-19/h4-13,20,23-24H,3,14-16H2,1-2H3,(H,28,30)/t20-,23?,24+/m0/s1
InChIKeyUNQBXTMLCWQKAA-OTHQKOMUSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The IUPAC name of 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 66997979) is 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The canonical SMILES for 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is CCc1ccccc1C(=O)NC[C@@H]1C2C[C@H]2CN1C(=O)c1ccsc1-c1cccc(C)c1.
What is the InChIKey of 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is UNQBXTMLCWQKAA-OTHQKOMUSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-3-18-8-4-5-10-21(18)26(30)28-15-24-23-14-20(23)16-29(24)27(31)22-11-12-32-25(22)19-9-6-7-17(2)13-19/h4-13,20,23-24H,3,14-16H2,1-2H3,(H,28,30)/t20-,23?,24+/m0/s1.
What are the key properties of 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 444.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 66997979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).