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

C28H30N4O4S — CID 176542043

IUPAC2-[(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
SMILESC[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)N(C)c2ccccc2)cc2cc([C@H]3CCOC(C)(C)C3)sc21
InChIInChI=1S/C28H30N4O4S/c1-17-14-28(17,26-29-23(16-33)36-30-26)32-21(24(34)31(4)20-8-6-5-7-9-20)12-19-13-22(37-25(19)32)18-10-11-35-27(2,3)15-18/h5-9,12-13,17-18H,10-11,14-15H2,1-4H3,(H,29,30)/t17-,18-,28-/m0/s1
InChIKeyJAJJWEQVPUCOMH-RAALOAAWSA-N
MW518.64 g/mol
LogP4.99
Rot. Bonds5

About 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

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 (PubChem CID 176542043) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID176542043
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name2-[(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
SMILESC[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)N(C)c2ccccc2)cc2cc([C@H]3CCOC(C)(C)C3)sc21
InChIInChI=1S/C28H30N4O4S/c1-17-14-28(17,26-29-23(16-33)36-30-26)32-21(24(34)31(4)20-8-6-5-7-9-20)12-19-13-22(37-25(19)32)18-10-11-35-27(2,3)15-18/h5-9,12-13,17-18H,10-11,14-15H2,1-4H3,(H,29,30)/t17-,18-,28-/m0/s1
InChIKeyJAJJWEQVPUCOMH-RAALOAAWSA-N
XLogP4.99
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-5-(2,2-dimethylmorpholin-4-yl)-N-methyl-N-phenylindole-2-carboxamide
CID 177288667
5-bromo-1-[(1S,2S)-1-cyano-2-methylcyclopropyl]-7-fluoro-N-methyl-N-phenylindole-2-carboxamide
CID 134385512
5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 97205249
1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid
CID 13449730
N-methyl-N-phenylcinnoline-3-carboxamide
CID 110705116
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
(2,2-dimethyloxan-4-yl)-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 45210369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)N(C)c2ccccc2)cc2cc([C@H]3CCOC(C)(C)C3)sc21.
What is the InChIKey of 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?
The InChIKey is JAJJWEQVPUCOMH-RAALOAAWSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-17-14-28(17,26-29-23(16-33)36-30-26)32-21(24(34)31(4)20-8-6-5-7-9-20)12-19-13-22(37-25(19)32)18-10-11-35-27(2,3)15-18/h5-9,12-13,17-18H,10-11,14-15H2,1-4H3,(H,29,30)/t17-,18-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.64 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176542043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).