methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate

C15H16N2O2S — CID 71777880

IUPACmethyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)13-11-8-17(9-12(11)20-14(13)16)7-10-5-3-2-4-6-10/h2-6H,7-9,16H2,1H3
InChIKeyYPTSSVCGUIVCCQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate

methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate (PubChem CID 71777880) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
PubChem CID71777880
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)13-11-8-17(9-12(11)20-14(13)16)7-10-5-3-2-4-6-10/h2-6H,7-9,16H2,1H3
InChIKeyYPTSSVCGUIVCCQ-UHFFFAOYSA-N
XLogP2.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 126455402
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
CID 67427058
methyl 2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5055195
methyl 6-benzyl-2-[(2-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950176
methyl 2-amino-6-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098114
methyl 2-amino-6-pentyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098115
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
CID 101371123
methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
CID 91825963
methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973501
(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-thiophen-2-ylmethanone
CID 10155112
methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806182

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate (CID 71777880) is methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate is COC(=O)c1c(N)sc2c1CN(Cc1ccccc1)C2.
What is the InChIKey of methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate?
The InChIKey is YPTSSVCGUIVCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)13-11-8-17(9-12(11)20-14(13)16)7-10-5-3-2-4-6-10/h2-6H,7-9,16H2,1H3.
What are the key properties of methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate?
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate is sourced from PubChem (CID 71777880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).