3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C17H21NO2S — CID 65069744

IUPAC3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NC1CCSc2ccccc21
InChIInChI=1S/C17H21NO2S/c19-17(20)15-10-5-6-11(9-10)16(15)18-13-7-8-21-14-4-2-1-3-12(13)14/h1-4,10-11,13,15-16,18H,5-9H2,(H,19,20)
InChIKeyDTWYSIGIWHFMLA-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.31
Rot. Bonds3

About 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65069744) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65069744
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NC1CCSc2ccccc21
InChIInChI=1S/C17H21NO2S/c19-17(20)15-10-5-6-11(9-10)16(15)18-13-7-8-21-14-4-2-1-3-12(13)14/h1-4,10-11,13,15-16,18H,5-9H2,(H,19,20)
InChIKeyDTWYSIGIWHFMLA-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-(2,3-dihydro-1H-inden-1-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069260
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
5-cyclopropyl-N-(3,4-dihydro-2H-thiochromen-4-yl)pyrazolidine-3-carboxamide
CID 75617518
[2-(3,4-dihydro-2H-thiochromen-4-ylamino)cyclopentyl]methanol
CID 113262116
3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4104044
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid
CID 43728124
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclopentane-1-carboxamide
CID 66032874
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylpropanamide
CID 120587017
N-(thian-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62872168

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 65069744) is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NC1CCSc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DTWYSIGIWHFMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-17(20)15-10-5-6-11(9-10)16(15)18-13-7-8-21-14-4-2-1-3-12(13)14/h1-4,10-11,13,15-16,18H,5-9H2,(H,19,20).
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65069744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).