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

C23H31N3O2S — CID 7360695

IUPAC1-[(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
SMILESCC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C)cc1)C(=O)N(C)C
InChIInChI=1S/C23H31N3O2S/c1-6-17(3)26(23(28)24(4)5)15-21(27)25-13-11-20-19(12-14-29-20)22(25)18-9-7-16(2)8-10-18/h7-10,12,14,17,22H,6,11,13,15H2,1-5H3/t17-,22+/m0/s1
InChIKeyYCDWBRZWINIPRE-HTAPYJJXSA-N
MW413.59 g/mol
LogP4.31
Rot. Bonds5

About 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

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 (PubChem CID 7360695) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID7360695
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-[(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
SMILESCC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C)cc1)C(=O)N(C)C
InChIInChI=1S/C23H31N3O2S/c1-6-17(3)26(23(28)24(4)5)15-21(27)25-13-11-20-19(12-14-29-20)22(25)18-9-7-16(2)8-10-18/h7-10,12,14,17,22H,6,11,13,15H2,1-5H3/t17-,22+/m0/s1
InChIKeyYCDWBRZWINIPRE-HTAPYJJXSA-N
XLogP4.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3250213
1-butan-2-yl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 3984487
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-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 3561787
N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 7361188
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-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 4000694
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C)cc1)C(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is YCDWBRZWINIPRE-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-6-17(3)26(23(28)24(4)5)15-21(27)25-13-11-20-19(12-14-29-20)22(25)18-9-7-16(2)8-10-18/h7-10,12,14,17,22H,6,11,13,15H2,1-5H3/t17-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7360695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).