2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C22H29N5OS — CID 111910381

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H29N5OS/c1-2-23-22(25-18-8-11-26(16-18)19-6-4-3-5-7-19)24-14-21(28)27-12-9-20-17(15-27)10-13-29-20/h3-7,10,13,18H,2,8-9,11-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyRIHGYZSQNNNCHI-UHFFFAOYSA-N
MW411.58 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910381) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910381
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H29N5OS/c1-2-23-22(25-18-8-11-26(16-18)19-6-4-3-5-7-19)24-14-21(28)27-12-9-20-17(15-27)10-13-29-20/h3-7,10,13,18H,2,8-9,11-12,14-16H2,1H3,(H2,23,24,25)
InChIKeyRIHGYZSQNNNCHI-UHFFFAOYSA-N
XLogP2.47
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909177
1-cyclopentyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 110991915
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910446
1-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110958668
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190884
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002206
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 111583330
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110982205
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910347
N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909552
N-tert-butyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111908802
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910381) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\CC(=O)N1CCc2sccc2C1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is RIHGYZSQNNNCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-2-23-22(25-18-8-11-26(16-18)19-6-4-3-5-7-19)24-14-21(28)27-12-9-20-17(15-27)10-13-29-20/h3-7,10,13,18H,2,8-9,11-12,14-16H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 411.58 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).