(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride

C19H23ClN2O3S — CID 171711553

IUPAC(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride
SMILESCc1cc(C(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)sc1-c1ccccc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-12-9-16(25-17(12)13-5-3-2-4-6-13)18(22)21-10-14(19(23)24)7-8-15(20)11-21;/h2-6,9,14-15H,7-8,10-11,20H2,1H3,(H,23,24);1H/t14-,15+;/m0./s1
InChIKeyAYPYNUWJUMPXFW-LDXVYITESA-N
MW394.92 g/mol
LogP3.41
Rot. Bonds3

About (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride

(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride (PubChem CID 171711553) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride
PubChem CID171711553
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride
SMILESCc1cc(C(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)sc1-c1ccccc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-12-9-16(25-17(12)13-5-3-2-4-6-13)18(22)21-10-14(19(23)24)7-8-15(20)11-21;/h2-6,9,14-15H,7-8,10-11,20H2,1H3,(H,23,24);1H/t14-,15+;/m0./s1
InChIKeyAYPYNUWJUMPXFW-LDXVYITESA-N
XLogP3.41
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride
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(2S,4S)-4-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56712307
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[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
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CID 119481536
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 95706997
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CID 111561560
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
4-methyl-N-(1-methylpiperidin-4-yl)-5-phenylthiophene-2-carboxamide
CID 25236677
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119621879
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride (CID 171711553) is (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride is Cc1cc(C(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)sc1-c1ccccc1.Cl.
What is the InChIKey of (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride?
The InChIKey is AYPYNUWJUMPXFW-LDXVYITESA-N. The full InChI is InChI=1S/C19H22N2O3S.ClH/c1-12-9-16(25-17(12)13-5-3-2-4-6-13)18(22)21-10-14(19(23)24)7-8-15(20)11-21;/h2-6,9,14-15H,7-8,10-11,20H2,1H3,(H,23,24);1H/t14-,15+;/m0./s1.
What are the key properties of (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride?
(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride has a molecular weight of 394.92 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 171711553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).