3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline

C20H19ClN2S2 — CID 154666184

IUPAC3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline
SMILESCSN(C)c1ccc(-c2cc(-c3ccnc(C4CC4)c3)cs2)c(Cl)c1
InChIInChI=1S/C20H19ClN2S2/c1-23(24-2)16-5-6-17(18(21)11-16)20-10-15(12-25-20)14-7-8-22-19(9-14)13-3-4-13/h5-13H,3-4H2,1-2H3
InChIKeyBKKNYZOZZDTTTC-UHFFFAOYSA-N
MW386.97 g/mol
LogP6.72
Rot. Bonds5

About 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline

3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline (PubChem CID 154666184) has the molecular formula C20H19ClN2S2 and a molecular weight of 386.97 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline
PubChem CID154666184
Molecular FormulaC20H19ClN2S2
Molecular Weight386.97 g/mol
Exact Mass386.07
IUPAC Name3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline
SMILESCSN(C)c1ccc(-c2cc(-c3ccnc(C4CC4)c3)cs2)c(Cl)c1
InChIInChI=1S/C20H19ClN2S2/c1-23(24-2)16-5-6-17(18(21)11-16)20-10-15(12-25-20)14-7-8-22-19(9-14)13-3-4-13/h5-13H,3-4H2,1-2H3
InChIKeyBKKNYZOZZDTTTC-UHFFFAOYSA-N
XLogP6.72
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline?
The IUPAC name of 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline (CID 154666184) is 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline.
What is the SMILES notation for 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline?
The canonical SMILES for 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline is CSN(C)c1ccc(-c2cc(-c3ccnc(C4CC4)c3)cs2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline?
The InChIKey is BKKNYZOZZDTTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2S2/c1-23(24-2)16-5-6-17(18(21)11-16)20-10-15(12-25-20)14-7-8-22-19(9-14)13-3-4-13/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline?
3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline has a molecular weight of 386.97 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline is sourced from PubChem (CID 154666184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).