4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide

C22H23N3O2S — CID 51948476

IUPAC4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NC[C@H](c2ccccc2)N2CCc3sccc3C2)c1
InChIInChI=1S/C22H23N3O2S/c1-15(26)18-11-19(23-12-18)22(27)24-13-20(16-5-3-2-4-6-16)25-9-7-21-17(14-25)8-10-28-21/h2-6,8,10-12,20,23H,7,9,13-14H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyKXSIDEGRNKTAKN-HXUWFJFHSA-N
MW393.51 g/mol
LogP3.81
Rot. Bonds6

About 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 51948476) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide
PubChem CID51948476
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NC[C@H](c2ccccc2)N2CCc3sccc3C2)c1
InChIInChI=1S/C22H23N3O2S/c1-15(26)18-11-19(23-12-18)22(27)24-13-20(16-5-3-2-4-6-16)25-9-7-21-17(14-25)8-10-28-21/h2-6,8,10-12,20,23H,7,9,13-14H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyKXSIDEGRNKTAKN-HXUWFJFHSA-N
XLogP3.81
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]benzene-1,3-dicarboxamide
CID 51950048
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2,3-dimethylguanidine
CID 47092705
4-acetyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1H-pyrrole-2-carboxamide
CID 24544227
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125925
N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyridine-4-carboxamide
CID 55713707
N-[2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 112826543
1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide
CID 112826999
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119853286
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940037
N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 51948863
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide
CID 120703810

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide (CID 51948476) is 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)NC[C@H](c2ccccc2)N2CCc3sccc3C2)c1.
What is the InChIKey of 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KXSIDEGRNKTAKN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15(26)18-11-19(23-12-18)22(27)24-13-20(16-5-3-2-4-6-16)25-9-7-21-17(14-25)8-10-28-21/h2-6,8,10-12,20,23H,7,9,13-14H2,1H3,(H,24,27)/t20-/m1/s1.
What are the key properties of 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 51948476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).