methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate

C24H23N3O3S — CID 168548760

IUPACmethyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C1OC2CCCCC2c2sccc21
InChIInChI=1S/C24H23N3O3S/c1-29-24(28)21-20(26)14(12-25)13-27(21)18-8-4-2-6-15(18)22-17-10-11-31-23(17)16-7-3-5-9-19(16)30-22/h2,4,6,8,10-11,13,16,19,22H,3,5,7,9,26H2,1H3
InChIKeyYAEGTJFYEDBRPZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.93
Rot. Bonds3

About methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168548760) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168548760
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Namemethyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C1OC2CCCCC2c2sccc21
InChIInChI=1S/C24H23N3O3S/c1-29-24(28)21-20(26)14(12-25)13-27(21)18-8-4-2-6-15(18)22-17-10-11-31-23(17)16-7-3-5-9-19(16)30-22/h2,4,6,8,10-11,13,16,19,22H,3,5,7,9,26H2,1H3
InChIKeyYAEGTJFYEDBRPZ-UHFFFAOYSA-N
XLogP4.93
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-[2-(5-methylfuran-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547447
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548043
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate (CID 168548760) is methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C1OC2CCCCC2c2sccc21.
What is the InChIKey of methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is YAEGTJFYEDBRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-29-24(28)21-20(26)14(12-25)13-27(21)18-8-4-2-6-15(18)22-17-10-11-31-23(17)16-7-3-5-9-19(16)30-22/h2,4,6,8,10-11,13,16,19,22H,3,5,7,9,26H2,1H3.
What are the key properties of methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromen-4-yl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).