1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride

C22H17ClF3N3OS — CID 76901297

IUPAC1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cn2)ccn1-c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H16F3N3OS.ClH/c23-22(24,25)14-1-4-18(27-11-14)13-6-8-28(21(29)9-13)15-2-3-16-17-5-7-26-12-20(17)30-19(16)10-15;/h1-4,6,8-11,26H,5,7,12H2;1H
InChIKeyHWZBUBYFRCLSCR-UHFFFAOYSA-N
MW463.91 g/mol
LogP5.20
Rot. Bonds2

About 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride

1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride (PubChem CID 76901297) has the molecular formula C22H17ClF3N3OS and a molecular weight of 463.91 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride
PubChem CID76901297
Molecular FormulaC22H17ClF3N3OS
Molecular Weight463.91 g/mol
Exact Mass463.07
IUPAC Name1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cn2)ccn1-c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H16F3N3OS.ClH/c23-22(24,25)14-1-4-18(27-11-14)13-6-8-28(21(29)9-13)15-2-3-16-17-5-7-26-12-20(17)30-19(16)10-15;/h1-4,6,8-11,26H,5,7,12H2;1H
InChIKeyHWZBUBYFRCLSCR-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.91
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride (CID 76901297) is 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)cn2)ccn1-c1ccc2c3c(sc2c1)CNCC3.
What is the InChIKey of 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride?
The InChIKey is HWZBUBYFRCLSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS.ClH/c23-22(24,25)14-1-4-18(27-11-14)13-6-8-28(21(29)9-13)15-2-3-16-17-5-7-26-12-20(17)30-19(16)10-15;/h1-4,6,8-11,26H,5,7,12H2;1H.
What are the key properties of 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride?
1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride has a molecular weight of 463.91 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 76901297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).