1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea

C22H28ClN3O2S — CID 3913997

IUPAC1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
SMILESCCNC(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(C)CC
InChIInChI=1S/C22H28ClN3O2S/c1-4-15(3)26(22(28)24-5-2)14-20(27)25-12-10-19-18(11-13-29-19)21(25)16-6-8-17(23)9-7-16/h6-9,11,13,15,21H,4-5,10,12,14H2,1-3H3,(H,24,28)
InChIKeyDQFNAVLGHIIYQK-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.71
Rot. Bonds6

About 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea

1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea (PubChem CID 3913997) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea.

Molecular Properties

Compound Name1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
PubChem CID3913997
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
SMILESCCNC(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(C)CC
InChIInChI=1S/C22H28ClN3O2S/c1-4-15(3)26(22(28)24-5-2)14-20(27)25-12-10-19-18(11-13-29-19)21(25)16-6-8-17(23)9-7-16/h6-9,11,13,15,21H,4-5,10,12,14H2,1-3H3,(H,24,28)
InChIKeyDQFNAVLGHIIYQK-UHFFFAOYSA-N
XLogP4.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea with MolForge

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Related Compounds

N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3956341
N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 92515847
1-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-propan-2-ylurea
CID 7238383
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7482610
N-[(2R)-butan-2-yl]-2-methyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7250090
1-[(2S)-butan-2-yl]-3,3-dimethyl-1-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 7360695
N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7289270
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 3598410
3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
CID 3578760
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 7226428
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 7265461
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5115460

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
The IUPAC name of 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea (CID 3913997) is 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea.
What is the SMILES notation for 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
The canonical SMILES for 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea is CCNC(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(C)CC.
What is the InChIKey of 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
The InChIKey is DQFNAVLGHIIYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-4-15(3)26(22(28)24-5-2)14-20(27)25-12-10-19-18(11-13-29-19)21(25)16-6-8-17(23)9-7-16/h6-9,11,13,15,21H,4-5,10,12,14H2,1-3H3,(H,24,28).
What are the key properties of 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea?
1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea has a molecular weight of 434.01 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea is sourced from PubChem (CID 3913997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).