tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H19BrClNO2S — CID 169069584

IUPACtert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2Br)C1
InChIInChI=1S/C18H19BrClNO2S/c1-18(2,3)23-17(22)21-9-13(11-6-4-5-7-14(11)19)12-8-16(20)24-15(12)10-21/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeyRMMMRMFAWNNTNG-CYBMUJFWSA-N
MW428.78 g/mol
LogP6.05
Rot. Bonds1

About tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 169069584) has the molecular formula C18H19BrClNO2S and a molecular weight of 428.78 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID169069584
Molecular FormulaC18H19BrClNO2S
Molecular Weight428.78 g/mol
Exact Mass427.00
IUPAC Nametert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2Br)C1
InChIInChI=1S/C18H19BrClNO2S/c1-18(2,3)23-17(22)21-9-13(11-6-4-5-7-14(11)19)12-8-16(20)24-15(12)10-21/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeyRMMMRMFAWNNTNG-CYBMUJFWSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.78
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

(E)-4-bromo-1-[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
CID 155140660
[(4R)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-(2-chloro-3-pyridinyl)methanone;[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-(2-chloro-3-pyridinyl)methanone
CID 164947290
1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140667
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate
CID 107239349
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
(4R)-2-chloro-6-ethylsulfonyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 164785836
1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675638
1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170150123
tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104538100
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
1-[2-chloro-4-[2-(1-methylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069523

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 169069584) is tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2Br)C1.
What is the InChIKey of tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is RMMMRMFAWNNTNG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19BrClNO2S/c1-18(2,3)23-17(22)21-9-13(11-6-4-5-7-14(11)19)12-8-16(20)24-15(12)10-21/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 428.78 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(2-bromophenyl)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 169069584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).