N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide

C18H23N3O4S — CID 51592701

IUPACN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
SMILESC[C@@]1(NC(=O)Cn2c([C@@H]3CCCO3)cc3cccnc32)CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O4S/c1-18(6-9-26(23,24)12-18)20-16(22)11-21-14(15-5-3-8-25-15)10-13-4-2-7-19-17(13)21/h2,4,7,10,15H,3,5-6,8-9,11-12H2,1H3,(H,20,22)/t15-,18+/m0/s1
InChIKeyJBMRTYHXLVTVBU-MAUKXSAKSA-N
MW377.47 g/mol
LogP1.58
Rot. Bonds4

About N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide

N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide (PubChem CID 51592701) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
PubChem CID51592701
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
SMILESC[C@@]1(NC(=O)Cn2c([C@@H]3CCCO3)cc3cccnc32)CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O4S/c1-18(6-9-26(23,24)12-18)20-16(22)11-21-14(15-5-3-8-25-15)10-13-4-2-7-19-17(13)21/h2,4,7,10,15H,3,5-6,8-9,11-12H2,1H3,(H,20,22)/t15-,18+/m0/s1
InChIKeyJBMRTYHXLVTVBU-MAUKXSAKSA-N
XLogP1.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide (CID 51592701) is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide is C[C@@]1(NC(=O)Cn2c([C@@H]3CCCO3)cc3cccnc32)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
The InChIKey is JBMRTYHXLVTVBU-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(6-9-26(23,24)12-18)20-16(22)11-21-14(15-5-3-8-25-15)10-13-4-2-7-19-17(13)21/h2,4,7,10,15H,3,5-6,8-9,11-12H2,1H3,(H,20,22)/t15-,18+/m0/s1.
What are the key properties of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide?
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-[(2S)-oxolan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 51592701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).