(7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C17H21N3O2S — CID 142107240

IUPAC(7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CCc2c(sc(N)c2C(=O)O)[C@H]1CN
InChIInChI=1S/C17H21N3O2S/c1-10(11-5-3-2-4-6-11)20-8-7-12-14(17(21)22)16(19)23-15(12)13(20)9-18/h2-6,10,13H,7-9,18-19H2,1H3,(H,21,22)/t10-,13-/m1/s1
InChIKeySOLABLLRLULQLI-ZWNOBZJWSA-N
MW331.44 g/mol
LogP2.65
Rot. Bonds4

About (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

(7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 142107240) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID142107240
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CCc2c(sc(N)c2C(=O)O)[C@H]1CN
InChIInChI=1S/C17H21N3O2S/c1-10(11-5-3-2-4-6-11)20-8-7-12-14(17(21)22)16(19)23-15(12)13(20)9-18/h2-6,10,13H,7-9,18-19H2,1H3,(H,21,22)/t10-,13-/m1/s1
InChIKeySOLABLLRLULQLI-ZWNOBZJWSA-N
XLogP2.65
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7S)-2-amino-7-(aminomethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 22083367
(7S)-7-[[acetyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2-amino-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 22083379
tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 142107214
5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072363
tert-butyl 2-amino-6-(1-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 142107245
4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
CID 54593505
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
[1-(1-phenylethyl)azepan-2-yl]methanamine
CID 116640530
1-(aminomethyl)-N,N-dimethyl-2-(1-phenylethyl)-1,3-dihydroisoindol-4-amine
CID 82544921
(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid
CID 122513464

Frequently Asked Questions

What is the IUPAC name of (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 142107240) is (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is C[C@H](c1ccccc1)N1CCc2c(sc(N)c2C(=O)O)[C@H]1CN.
What is the InChIKey of (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is SOLABLLRLULQLI-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-10(11-5-3-2-4-6-11)20-8-7-12-14(17(21)22)16(19)23-15(12)13(20)9-18/h2-6,10,13H,7-9,18-19H2,1H3,(H,21,22)/t10-,13-/m1/s1.
What are the key properties of (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
(7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-amino-7-(aminomethyl)-6-[(1R)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 142107240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).