2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone

C19H21N3O3S2 — CID 58385942

IUPAC2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone
SMILESCc1sc(C(=O)CC2CS(=O)(=O)CC[C@@H]2N)cc1-c1cnn2ccccc12
InChIInChI=1S/C19H21N3O3S2/c1-12-14(15-10-21-22-6-3-2-4-17(15)22)9-19(26-12)18(23)8-13-11-27(24,25)7-5-16(13)20/h2-4,6,9-10,13,16H,5,7-8,11,20H2,1H3/t13?,16-/m0/s1
InChIKeyIWVUYUKWGMHUAQ-VYIIXAMBSA-N
MW403.53 g/mol
LogP2.71
Rot. Bonds4

About 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone

2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone (PubChem CID 58385942) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone
PubChem CID58385942
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone
SMILESCc1sc(C(=O)CC2CS(=O)(=O)CC[C@@H]2N)cc1-c1cnn2ccccc12
InChIInChI=1S/C19H21N3O3S2/c1-12-14(15-10-21-22-6-3-2-4-17(15)22)9-19(26-12)18(23)8-13-11-27(24,25)7-5-16(13)20/h2-4,6,9-10,13,16H,5,7-8,11,20H2,1H3/t13?,16-/m0/s1
InChIKeyIWVUYUKWGMHUAQ-VYIIXAMBSA-N
XLogP2.71
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone?
The IUPAC name of 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone (CID 58385942) is 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone is Cc1sc(C(=O)CC2CS(=O)(=O)CC[C@@H]2N)cc1-c1cnn2ccccc12.
What is the InChIKey of 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone?
The InChIKey is IWVUYUKWGMHUAQ-VYIIXAMBSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12-14(15-10-21-22-6-3-2-4-17(15)22)9-19(26-12)18(23)8-13-11-27(24,25)7-5-16(13)20/h2-4,6,9-10,13,16H,5,7-8,11,20H2,1H3/t13?,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone?
2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone has a molecular weight of 403.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-amino-1,1-dioxothian-3-yl]-1-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophen-2-yl)ethanone is sourced from PubChem (CID 58385942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).