1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone

C22H13ClF2N2OS2 — CID 143712064

IUPAC1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)c1c[nH]c2ncc(Cl)cc12.Sc1cc2ccccc2s1
InChIInChI=1S/C14H7ClF2N2O.C8H6S2/c15-7-4-8-9(6-19-14(8)18-5-7)13(20)12-10(16)2-1-3-11(12)17;9-8-5-6-3-1-2-4-7(6)10-8/h1-6H,(H,18,19);1-5,9H
InChIKeyHQWWIKDWKQBDBO-UHFFFAOYSA-N
MW458.94 g/mol
LogP6.92
Rot. Bonds2

About 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone

1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone (PubChem CID 143712064) has the molecular formula C22H13ClF2N2OS2 and a molecular weight of 458.94 g/mol. Its IUPAC name is 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone
PubChem CID143712064
Molecular FormulaC22H13ClF2N2OS2
Molecular Weight458.94 g/mol
Exact Mass458.01
IUPAC Name1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)c1c[nH]c2ncc(Cl)cc12.Sc1cc2ccccc2s1
InChIInChI=1S/C14H7ClF2N2O.C8H6S2/c15-7-4-8-9(6-19-14(8)18-5-7)13(20)12-10(16)2-1-3-11(12)17;9-8-5-6-3-1-2-4-7(6)10-8/h1-6H,(H,18,19);1-5,9H
InChIKeyHQWWIKDWKQBDBO-UHFFFAOYSA-N
XLogP6.92
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone?
The IUPAC name of 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone (CID 143712064) is 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone is O=C(c1c(F)cccc1F)c1c[nH]c2ncc(Cl)cc12.Sc1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone?
The InChIKey is HQWWIKDWKQBDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N2O.C8H6S2/c15-7-4-8-9(6-19-14(8)18-5-7)13(20)12-10(16)2-1-3-11(12)17;9-8-5-6-3-1-2-4-7(6)10-8/h1-6H,(H,18,19);1-5,9H.
What are the key properties of 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone?
1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone has a molecular weight of 458.94 g/mol, XLogP of 6.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-2-thiol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 143712064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).