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

C27H29N3O2S — CID 112826999

IUPAC1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCc2sccc2C1)C1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C27H29N3O2S/c31-26(23-12-7-15-30(23)27(32)21-10-5-2-6-11-21)28-18-24(20-8-3-1-4-9-20)29-16-13-25-22(19-29)14-17-33-25/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-19H2,(H,28,31)
InChIKeyMTKTUETXDDXFTE-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.27
Rot. Bonds6

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

1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 112826999) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID112826999
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCc2sccc2C1)C1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C27H29N3O2S/c31-26(23-12-7-15-30(23)27(32)21-10-5-2-6-11-21)28-18-24(20-8-3-1-4-9-20)29-16-13-25-22(19-29)14-17-33-25/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-19H2,(H,28,31)
InChIKeyMTKTUETXDDXFTE-UHFFFAOYSA-N
XLogP4.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide
CID 120798356
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119853286
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305
N-(2-amino-2-phenylethyl)-1-benzoylpyrrolidine-2-carboxamide;hydrochloride
CID 119529228
3-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]benzene-1,3-dicarboxamide
CID 51950048
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125925
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2,3-dimethylguanidine
CID 47092705
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea
CID 86900693
1-acetyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 112827014
4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide
CID 51948476
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929622
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea
CID 86874163

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide (CID 112826999) is 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide is O=C(NCC(c1ccccc1)N1CCc2sccc2C1)C1CCCN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is MTKTUETXDDXFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c31-26(23-12-7-15-30(23)27(32)21-10-5-2-6-11-21)28-18-24(20-8-3-1-4-9-20)29-16-13-25-22(19-29)14-17-33-25/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-19H2,(H,28,31).
What are the key properties of 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide?
1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 112826999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).