(1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H18FNOS — CID 98207008

IUPAC(1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccc(F)cc21)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H18FNOS/c18-12-3-4-16-14(9-12)15(5-6-21-16)19-17(20)13-8-10-1-2-11(13)7-10/h1-4,9-11,13,15H,5-8H2,(H,19,20)/t10-,11-,13+,15+/m0/s1
InChIKeyWJYUQHBMPRWSSS-HTTKSJEASA-N
MW303.40 g/mol
LogP3.69
Rot. Bonds2

About (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98207008) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98207008
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name(1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccc(F)cc21)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H18FNOS/c18-12-3-4-16-14(9-12)15(5-6-21-16)19-17(20)13-8-10-1-2-11(13)7-10/h1-4,9-11,13,15H,5-8H2,(H,19,20)/t10-,11-,13+,15+/m0/s1
InChIKeyWJYUQHBMPRWSSS-HTTKSJEASA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60940880
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N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
(2S)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119695810
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119274625
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxypyrrolidine-2-carboxamide
CID 61215205
2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 103732268
2-(2,5-dioxoimidazolidin-4-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 75511546
1-cyclohexyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94453338
2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide
CID 79791424
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,4-dioxane-2-carboxamide
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CID 71898533

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98207008) is (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(N[C@@H]1CCSc2ccc(F)cc21)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WJYUQHBMPRWSSS-HTTKSJEASA-N. The full InChI is InChI=1S/C17H18FNOS/c18-12-3-4-16-14(9-12)15(5-6-21-16)19-17(20)13-8-10-1-2-11(13)7-10/h1-4,9-11,13,15H,5-8H2,(H,19,20)/t10-,11-,13+,15+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98207008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).