2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone

C15H21N3O3S — CID 28735993

IUPAC2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
SMILESCCCc1n[nH]c2c1CN(C(=O)C[C@H]1C=CS(=O)(=O)C1)CC2
InChIInChI=1S/C15H21N3O3S/c1-2-3-13-12-9-18(6-4-14(12)17-16-13)15(19)8-11-5-7-22(20,21)10-11/h5,7,11H,2-4,6,8-10H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyFNFSBLOUUQWJML-LLVKDONJSA-N
MW323.42 g/mol
LogP1.20
Rot. Bonds4

About 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone

2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone (PubChem CID 28735993) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
PubChem CID28735993
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
SMILESCCCc1n[nH]c2c1CN(C(=O)C[C@H]1C=CS(=O)(=O)C1)CC2
InChIInChI=1S/C15H21N3O3S/c1-2-3-13-12-9-18(6-4-14(12)17-16-13)15(19)8-11-5-7-22(20,21)10-11/h5,7,11H,2-4,6,8-10H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyFNFSBLOUUQWJML-LLVKDONJSA-N
XLogP1.20
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone (CID 28735993) is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone is CCCc1n[nH]c2c1CN(C(=O)C[C@H]1C=CS(=O)(=O)C1)CC2.
What is the InChIKey of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The InChIKey is FNFSBLOUUQWJML-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-2-3-13-12-9-18(6-4-14(12)17-16-13)15(19)8-11-5-7-22(20,21)10-11/h5,7,11H,2-4,6,8-10H2,1H3,(H,16,17)/t11-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone has a molecular weight of 323.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 28735993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).