(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine

C18H22FNO2S2 — CID 97332133

IUPAC(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN(Cc1ccc(-c2ccc(F)cc2)s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FNO2S2/c1-2-10-20(16-9-11-24(21,22)13-16)12-17-7-8-18(23-17)14-3-5-15(19)6-4-14/h3-8,16H,2,9-13H2,1H3/t16-/m0/s1
InChIKeyWNOGSOYDBFCVFW-INIZCTEOSA-N
MW367.51 g/mol
LogP3.95
Rot. Bonds6

About (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine

(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine (PubChem CID 97332133) has the molecular formula C18H22FNO2S2 and a molecular weight of 367.51 g/mol. Its IUPAC name is (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine
PubChem CID97332133
Molecular FormulaC18H22FNO2S2
Molecular Weight367.51 g/mol
Exact Mass367.11
IUPAC Name(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN(Cc1ccc(-c2ccc(F)cc2)s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FNO2S2/c1-2-10-20(16-9-11-24(21,22)13-16)12-17-7-8-18(23-17)14-3-5-15(19)6-4-14/h3-8,16H,2,9-13H2,1H3/t16-/m0/s1
InChIKeyWNOGSOYDBFCVFW-INIZCTEOSA-N
XLogP3.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897476
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42926861
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 46558649
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46625982
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
CID 60560844
(3R)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 95276186
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072
N-[(4-methoxy-2-pyridinyl)methyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 75385897
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 45355123

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine?
The IUPAC name of (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine (CID 97332133) is (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine.
What is the SMILES notation for (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine?
The canonical SMILES for (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine is CCCN(Cc1ccc(-c2ccc(F)cc2)s1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine?
The InChIKey is WNOGSOYDBFCVFW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FNO2S2/c1-2-10-20(16-9-11-24(21,22)13-16)12-17-7-8-18(23-17)14-3-5-15(19)6-4-14/h3-8,16H,2,9-13H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine?
(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine has a molecular weight of 367.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine is sourced from PubChem (CID 97332133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).