(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

C20H17ClF3N3O2S — CID 166667302

IUPAC(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
SMILESCCn1cc(-c2ccccc2[C@@H]2CN(C(=O)O)Cc3sc(Cl)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C20H17ClF3N3O2S/c1-2-27-9-15(18(25-27)20(22,23)24)12-6-4-3-5-11(12)14-8-26(19(28)29)10-16-13(14)7-17(21)30-16/h3-7,9,14H,2,8,10H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyIXCSUUSASHSZPW-AWEZNQCLSA-N
MW455.89 g/mol
LogP5.93
Rot. Bonds3

About (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 166667302) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
PubChem CID166667302
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC Name(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
SMILESCCn1cc(-c2ccccc2[C@@H]2CN(C(=O)O)Cc3sc(Cl)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C20H17ClF3N3O2S/c1-2-27-9-15(18(25-27)20(22,23)24)12-6-4-3-5-11(12)14-8-26(19(28)29)10-16-13(14)7-17(21)30-16/h3-7,9,14H,2,8,10H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyIXCSUUSASHSZPW-AWEZNQCLSA-N
XLogP5.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid with MolForge

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Related Compounds

1-[2-chloro-4-[2-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one
CID 169069518
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675778
1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069614
1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069600
(4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491107
1-[(4S)-2-chloro-4-[2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one
CID 169069530
(E)-1-[(4S)-2-chloro-4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
CID 156810137
(E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide
CID 175837551
(E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one
CID 170150174
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491182
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
1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149884

Frequently Asked Questions

What is the IUPAC name of (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
The IUPAC name of (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 166667302) is (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
The canonical SMILES for (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)O)Cc3sc(Cl)cc32)c(C(F)(F)F)n1.
What is the InChIKey of (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
The InChIKey is IXCSUUSASHSZPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c1-2-27-9-15(18(25-27)20(22,23)24)12-6-4-3-5-11(12)14-8-26(19(28)29)10-16-13(14)7-17(21)30-16/h3-7,9,14H,2,8,10H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 455.89 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 166667302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).