6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C16H17N3OS — CID 95133154

IUPAC6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H](c1nc2c(s1)CCCC2)N1Cc2ncccc2C1=O
InChIInChI=1S/C16H17N3OS/c1-10(15-18-12-6-2-3-7-14(12)21-15)19-9-13-11(16(19)20)5-4-8-17-13/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1
InChIKeyDGKOKUNLKPGZBS-JTQLQIEISA-N
MW299.40 g/mol
LogP3.13
Rot. Bonds2

About 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 95133154) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID95133154
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H](c1nc2c(s1)CCCC2)N1Cc2ncccc2C1=O
InChIInChI=1S/C16H17N3OS/c1-10(15-18-12-6-2-3-7-14(12)21-15)19-9-13-11(16(19)20)5-4-8-17-13/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1
InChIKeyDGKOKUNLKPGZBS-JTQLQIEISA-N
XLogP3.13
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 95133154) is 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one is C[C@@H](c1nc2c(s1)CCCC2)N1Cc2ncccc2C1=O.
What is the InChIKey of 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DGKOKUNLKPGZBS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10(15-18-12-6-2-3-7-14(12)21-15)19-9-13-11(16(19)20)5-4-8-17-13/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 299.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 95133154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).