(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole

C18H14ClF4N3S — CID 168987821

IUPAC(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole
SMILESCCn1cc(-c2c(F)cccc2[C@@H]2NCc3sc(Cl)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C18H14ClF4N3S/c1-2-26-8-11(17(25-26)18(21,22)23)15-9(4-3-5-12(15)20)16-10-6-14(19)27-13(10)7-24-16/h3-6,8,16,24H,2,7H2,1H3/t16-/m0/s1
InChIKeyAZLITYIATQFEHW-INIZCTEOSA-N
MW415.84 g/mol
LogP5.64
Rot. Bonds3

About (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole

(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole (PubChem CID 168987821) has the molecular formula C18H14ClF4N3S and a molecular weight of 415.84 g/mol. Its IUPAC name is (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole.

Molecular Properties

Compound Name(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole
PubChem CID168987821
Molecular FormulaC18H14ClF4N3S
Molecular Weight415.84 g/mol
Exact Mass415.05
IUPAC Name(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole
SMILESCCn1cc(-c2c(F)cccc2[C@@H]2NCc3sc(Cl)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C18H14ClF4N3S/c1-2-26-8-11(17(25-26)18(21,22)23)15-9(4-3-5-12(15)20)16-10-6-14(19)27-13(10)7-24-16/h3-6,8,16,24H,2,7H2,1H3/t16-/m0/s1
InChIKeyAZLITYIATQFEHW-INIZCTEOSA-N
XLogP5.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
CID 174053682
2-[[(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]prop-2-enal
CID 166675779
(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
4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491054
(4S)-6-[(E)-4-bromobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491481
tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
CID 174053774
(E)-1-[2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-(dimethylamino)but-2-en-1-one
CID 156810319
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491479
1-[(4S)-2-chloro-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]-3-methylphenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170150171
CID 168987798
CID 168987798
3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
CID 166491213
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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole?
The IUPAC name of (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole (CID 168987821) is (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole.
What is the SMILES notation for (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole?
The canonical SMILES for (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole is CCn1cc(-c2c(F)cccc2[C@@H]2NCc3sc(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]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole?
The InChIKey is AZLITYIATQFEHW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14ClF4N3S/c1-2-26-8-11(17(25-26)18(21,22)23)15-9(4-3-5-12(15)20)16-10-6-14(19)27-13(10)7-24-16/h3-6,8,16,24H,2,7H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole?
(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole has a molecular weight of 415.84 g/mol, XLogP of 5.64, 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]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole is sourced from PubChem (CID 168987821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).