5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

C17H19NO2S — CID 61001699

IUPAC5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESO=C(O)C1(NCc2cccs2)CCCCc2ccccc21
InChIInChI=1S/C17H19NO2S/c19-16(20)17(18-12-14-8-5-11-21-14)10-4-3-7-13-6-1-2-9-15(13)17/h1-2,5-6,8-9,11,18H,3-4,7,10,12H2,(H,19,20)
InChIKeyAOAJHJITPFQJPR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.54
Rot. Bonds4

About 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (PubChem CID 61001699) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.

Molecular Properties

Compound Name5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
PubChem CID61001699
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESO=C(O)C1(NCc2cccs2)CCCCc2ccccc21
InChIInChI=1S/C17H19NO2S/c19-16(20)17(18-12-14-8-5-11-21-14)10-4-3-7-13-6-1-2-9-15(13)17/h1-2,5-6,8-9,11,18H,3-4,7,10,12H2,(H,19,20)
InChIKeyAOAJHJITPFQJPR-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 54886964
1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid
CID 145320839
8-(thiophen-2-ylmethylamino)spiro[4.5]decane-8-carboxylic acid
CID 114818394
1-(thiophen-2-ylmethylamino)-2,3-dihydroindene-1-carbonitrile
CID 54887332
[1-(thiophen-2-ylmethylamino)cyclopentyl]methanol
CID 61054389
5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 167731828
1-[2-(diethylamino)ethylamino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 60993938
[1-(thiophen-2-ylmethylamino)cyclooctyl]methanol
CID 61056403
1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096590
1-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2517264
4-(thiophen-2-ylmethylamino)thiane-4-carboxylic acid
CID 61319221

Frequently Asked Questions

What is the IUPAC name of 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The IUPAC name of 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (CID 61001699) is 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.
What is the SMILES notation for 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The canonical SMILES for 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is O=C(O)C1(NCc2cccs2)CCCCc2ccccc21.
What is the InChIKey of 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The InChIKey is AOAJHJITPFQJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-16(20)17(18-12-14-8-5-11-21-14)10-4-3-7-13-6-1-2-9-15(13)17/h1-2,5-6,8-9,11,18H,3-4,7,10,12H2,(H,19,20).
What are the key properties of 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is sourced from PubChem (CID 61001699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).