[(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid

C14H14ClNO2S2 — CID 163919902

IUPAC[(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid
SMILESO=C(O)SC(NCCc1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO2S2/c15-12-6-2-1-5-11(12)13(20-14(17)18)16-8-7-10-4-3-9-19-10/h1-6,9,13,16H,7-8H2,(H,17,18)
InChIKeyQZNMLKOYTBFUDI-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.64
Rot. Bonds6

About [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid

[(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid (PubChem CID 163919902) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid.

Molecular Properties

Compound Name[(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid
PubChem CID163919902
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name[(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid
SMILESO=C(O)SC(NCCc1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO2S2/c15-12-6-2-1-5-11(12)13(20-14(17)18)16-8-7-10-4-3-9-19-10/h1-6,9,13,16H,7-8H2,(H,17,18)
InChIKeyQZNMLKOYTBFUDI-UHFFFAOYSA-N
XLogP4.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetic acid;hydrochloride
CID 174603780
methyl (2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride
CID 24938549
ethyl (2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride
CID 141274258
(2-thiophen-2-ylethylamino) 2-(2-chlorophenyl)propanoate
CID 21187056
1-(2-chlorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 63775444
(2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 66925891
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8621528
2-chloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773970
2-chloro-N-(2-thiophen-2-ylethylcarbamothioyl)benzamide
CID 3410297
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111755349
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-N-(thiophen-2-ylmethyl)propanamide
CID 50953100

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid?
The IUPAC name of [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid (CID 163919902) is [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid.
What is the SMILES notation for [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid?
The canonical SMILES for [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid is O=C(O)SC(NCCc1cccs1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid?
The InChIKey is QZNMLKOYTBFUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c15-12-6-2-1-5-11(12)13(20-14(17)18)16-8-7-10-4-3-9-19-10/h1-6,9,13,16H,7-8H2,(H,17,18).
What are the key properties of [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid?
[(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid has a molecular weight of 327.86 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(2-thiophen-2-ylethylamino)methyl]sulfanylformic acid is sourced from PubChem (CID 163919902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).