(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C20H20FNOS — CID 97017102

IUPAC(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccc(F)cc21)[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H20FNOS/c21-14-8-9-19-17(12-14)18(10-11-24-19)22-20(23)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,18H,3,5,7,10-11H2,(H,22,23)/t16-,18+/m0/s1
InChIKeyNEBNEJMPSSGBDS-FUHWJXTLSA-N
MW341.45 g/mol
LogP4.60
Rot. Bonds2

About (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 97017102) has the molecular formula C20H20FNOS and a molecular weight of 341.45 g/mol. Its IUPAC name is (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID97017102
Molecular FormulaC20H20FNOS
Molecular Weight341.45 g/mol
Exact Mass341.12
IUPAC Name(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccc(F)cc21)[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H20FNOS/c21-14-8-9-19-17(12-14)18(10-11-24-19)22-20(23)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,18H,3,5,7,10-11H2,(H,22,23)/t16-,18+/m0/s1
InChIKeyNEBNEJMPSSGBDS-FUHWJXTLSA-N
XLogP4.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71898533
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119274638
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43703539
(3R)-3-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798644
2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60940880
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42883991
1-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)cyclobutane-1-carboxamide
CID 81179375
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
(2S)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119695810

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 97017102) is (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is O=C(N[C@@H]1CCSc2ccc(F)cc21)[C@H]1CCCc2ccccc21.
What is the InChIKey of (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is NEBNEJMPSSGBDS-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H20FNOS/c21-14-8-9-19-17(12-14)18(10-11-24-19)22-20(23)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,18H,3,5,7,10-11H2,(H,22,23)/t16-,18+/m0/s1.
What are the key properties of (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 97017102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).