[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate

C23H21N3O4S — CID 30001704

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)OCC(=O)N2CCc3sccc3C2)cc1
InChIInChI=1S/C23H21N3O4S/c27-21(26-12-10-20-17(14-26)11-13-31-20)15-30-22(28)16-6-8-19(9-7-16)25-23(29)24-18-4-2-1-3-5-18/h1-9,11,13H,10,12,14-15H2,(H2,24,25,29)
InChIKeyMHSVCWFOTUNKQI-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.13
Rot. Bonds5

About [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate (PubChem CID 30001704) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
PubChem CID30001704
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)OCC(=O)N2CCc3sccc3C2)cc1
InChIInChI=1S/C23H21N3O4S/c27-21(26-12-10-20-17(14-26)11-13-31-20)15-30-22(28)16-6-8-19(9-7-16)25-23(29)24-18-4-2-1-3-5-18/h1-9,11,13H,10,12,14-15H2,(H2,24,25,29)
InChIKeyMHSVCWFOTUNKQI-UHFFFAOYSA-N
XLogP4.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 35236311
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 26003953
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]benzamide
CID 17461255
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18142515
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55503131
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16605559
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methyl-2-phenylpentanoate
CID 55503722
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 18142476
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 17452002
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18141906

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate (CID 30001704) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate is O=C(Nc1ccccc1)Nc1ccc(C(=O)OCC(=O)N2CCc3sccc3C2)cc1.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The InChIKey is MHSVCWFOTUNKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-21(26-12-10-20-17(14-26)11-13-31-20)15-30-22(28)16-6-8-19(9-7-16)25-23(29)24-18-4-2-1-3-5-18/h1-9,11,13H,10,12,14-15H2,(H2,24,25,29).
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate has a molecular weight of 435.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 30001704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).