2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid

C24H29N3O7S — CID 176542063

IUPAC2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid
SMILESCOCCOC[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)O)cc2cc([C@H]3CCOC(C)(C)C3)sc21
InChIInChI=1S/C24H29N3O7S/c1-23(2)10-14(4-5-33-23)18-9-15-8-17(21(29)30)27(20(15)35-18)24(22-25-19(12-28)34-26-22)11-16(24)13-32-7-6-31-3/h8-9,14,16H,4-7,10-11,13H2,1-3H3,(H,25,26)(H,29,30)/t14-,16+,24-/m0/s1
InChIKeyLYWOTWFYNFNCDT-RLZCXYDISA-N
MW503.58 g/mol
LogP3.06
Rot. Bonds9

About 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid

2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid (PubChem CID 176542063) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid
PubChem CID176542063
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid
SMILESCOCCOC[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)O)cc2cc([C@H]3CCOC(C)(C)C3)sc21
InChIInChI=1S/C24H29N3O7S/c1-23(2)10-14(4-5-33-23)18-9-15-8-17(21(29)30)27(20(15)35-18)24(22-25-19(12-28)34-26-22)11-16(24)13-32-7-6-31-3/h8-9,14,16H,4-7,10-11,13H2,1-3H3,(H,25,26)(H,29,30)/t14-,16+,24-/m0/s1
InChIKeyLYWOTWFYNFNCDT-RLZCXYDISA-N
XLogP3.06
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

2-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-6-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]-N-phenylthieno[2,3-b]pyrrole-5-carboxamide
CID 176542043
1-[(1S,2R)-2-cyclopropyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indole-2-carboxylic acid
CID 176542046
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid
CID 176891632
5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid
CID 176542045
4-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid
CID 176539248
5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 97205249
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
CID 175960459
1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid
CID 13449730
(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844967
[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 126463692
methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 83039056

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid (CID 176542063) is 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid is COCCOC[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)O)cc2cc([C@H]3CCOC(C)(C)C3)sc21.
What is the InChIKey of 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid?
The InChIKey is LYWOTWFYNFNCDT-RLZCXYDISA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-23(2)10-14(4-5-33-23)18-9-15-8-17(21(29)30)27(20(15)35-18)24(22-25-19(12-28)34-26-22)11-16(24)13-32-7-6-31-3/h8-9,14,16H,4-7,10-11,13H2,1-3H3,(H,25,26)(H,29,30)/t14-,16+,24-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid?
2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 176542063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).