2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol

C22H24N4OS2 — CID 148985634

IUPAC2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
SMILESCC1(C)C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCN1CCO
InChIInChI=1S/C22H24N4OS2/c1-22(2)16(6-8-26(22)9-10-27)20-12-15-17(5-7-23-21(15)29-20)25-14-3-4-19-18(11-14)24-13-28-19/h3-5,7,11-13,16,27H,6,8-10H2,1-2H3,(H,23,25)
InChIKeyPWPMLQSDAWDWLM-UHFFFAOYSA-N
MW424.60 g/mol
LogP5.21
Rot. Bonds5

About 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol

2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol (PubChem CID 148985634) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
PubChem CID148985634
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
SMILESCC1(C)C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCN1CCO
InChIInChI=1S/C22H24N4OS2/c1-22(2)16(6-8-26(22)9-10-27)20-12-15-17(5-7-23-21(15)29-20)25-14-3-4-19-18(11-14)24-13-28-19/h3-5,7,11-13,16,27H,6,8-10H2,1-2H3,(H,23,25)
InChIKeyPWPMLQSDAWDWLM-UHFFFAOYSA-N
XLogP5.21
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol?
The IUPAC name of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol (CID 148985634) is 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol is CC1(C)C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCN1CCO.
What is the InChIKey of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol?
The InChIKey is PWPMLQSDAWDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-22(2)16(6-8-26(22)9-10-27)20-12-15-17(5-7-23-21(15)29-20)25-14-3-4-19-18(11-14)24-13-28-19/h3-5,7,11-13,16,27H,6,8-10H2,1-2H3,(H,23,25).
What are the key properties of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol?
2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol has a molecular weight of 424.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol is sourced from PubChem (CID 148985634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).