1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

C18H27N3O2S — CID 100893095

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)NCCN2CCc3sccc3C2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C18H27N3O2S/c1-18(2)15(13-4-9-23-16(13)18)20-17(22)19-6-8-21-7-3-14-12(11-21)5-10-24-14/h5,10,13,15-16H,3-4,6-9,11H2,1-2H3,(H2,19,20,22)/t13-,15+,16+/m0/s1
InChIKeyRKSNGLCHDGYHNE-NUEKZKHPSA-N
MW349.50 g/mol
LogP2.22
Rot. Bonds4

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 100893095) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID100893095
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)NCCN2CCc3sccc3C2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C18H27N3O2S/c1-18(2)15(13-4-9-23-16(13)18)20-17(22)19-6-8-21-7-3-14-12(11-21)5-10-24-14/h5,10,13,15-16H,3-4,6-9,11H2,1-2H3,(H2,19,20,22)/t13-,15+,16+/m0/s1
InChIKeyRKSNGLCHDGYHNE-NUEKZKHPSA-N
XLogP2.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea with MolForge

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Related Compounds

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97090293
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 71874160
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60569853
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]thiomorpholine-4-carboxamide
CID 60569564
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,1-diethylurea
CID 60569410
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94572472
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide;dihydrochloride
CID 119862338
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylpiperidine-1-carboxamide
CID 60569889
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]acetamide
CID 35484743
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea
CID 71929902
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453078

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 100893095) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is CC1(C)[C@H](NC(=O)NCCN2CCc3sccc3C2)[C@@H]2CCO[C@H]21.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is RKSNGLCHDGYHNE-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-18(2)15(13-4-9-23-16(13)18)20-17(22)19-6-8-21-7-3-14-12(11-21)5-10-24-14/h5,10,13,15-16H,3-4,6-9,11H2,1-2H3,(H2,19,20,22)/t13-,15+,16+/m0/s1.
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 349.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 100893095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).