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

C21H26ClN3O2S — CID 7238383

IUPAC1-[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
SMILESCC(C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C(=O)N(C)C
InChIInChI=1S/C21H26ClN3O2S/c1-14(2)25(21(27)23(3)4)13-19(26)24-11-9-18-17(10-12-28-18)20(24)15-5-7-16(22)8-6-15/h5-8,10,12,14,20H,9,11,13H2,1-4H3/t20-/m0/s1
InChIKeyJGRFABHULATBCA-FQEVSTJZSA-N
MW419.98 g/mol
LogP4.27
Rot. Bonds4

About 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

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 (PubChem CID 7238383) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID7238383
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name1-[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
SMILESCC(C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C(=O)N(C)C
InChIInChI=1S/C21H26ClN3O2S/c1-14(2)25(21(27)23(3)4)13-19(26)24-11-9-18-17(10-12-28-18)20(24)15-5-7-16(22)8-6-15/h5-8,10,12,14,20H,9,11,13H2,1-4H3/t20-/m0/s1
InChIKeyJGRFABHULATBCA-FQEVSTJZSA-N
XLogP4.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4562824
2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide
CID 3448947
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide
CID 42776225
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-[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-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-propan-2-ylacetamide
CID 4592120
N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 5157507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is JGRFABHULATBCA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-14(2)25(21(27)23(3)4)13-19(26)24-11-9-18-17(10-12-28-18)20(24)15-5-7-16(22)8-6-15/h5-8,10,12,14,20H,9,11,13H2,1-4H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.98 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7238383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).