2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone

C24H21N3OS4 — CID 24895117

IUPAC2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone
SMILESCCSC(=S)SCC(=O)c1ccc(-c2ccc(CNc3cnc4ccccc4c3)cn2)s1
InChIInChI=1S/C24H21N3OS4/c1-2-30-24(29)31-15-21(28)23-10-9-22(32-23)20-8-7-16(13-26-20)12-25-18-11-17-5-3-4-6-19(17)27-14-18/h3-11,13-14,25H,2,12,15H2,1H3
InChIKeyKHMNQJIQFPCIRQ-UHFFFAOYSA-N
MW495.72 g/mol
LogP6.92
Rot. Bonds8

About 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone

2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone (PubChem CID 24895117) has the molecular formula C24H21N3OS4 and a molecular weight of 495.72 g/mol. Its IUPAC name is 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone
PubChem CID24895117
Molecular FormulaC24H21N3OS4
Molecular Weight495.72 g/mol
Exact Mass495.06
IUPAC Name2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone
SMILESCCSC(=S)SCC(=O)c1ccc(-c2ccc(CNc3cnc4ccccc4c3)cn2)s1
InChIInChI=1S/C24H21N3OS4/c1-2-30-24(29)31-15-21(28)23-10-9-22(32-23)20-8-7-16(13-26-20)12-25-18-11-17-5-3-4-6-19(17)27-14-18/h3-11,13-14,25H,2,12,15H2,1H3
InChIKeyKHMNQJIQFPCIRQ-UHFFFAOYSA-N
XLogP6.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.72
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone?
The IUPAC name of 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone (CID 24895117) is 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone is CCSC(=S)SCC(=O)c1ccc(-c2ccc(CNc3cnc4ccccc4c3)cn2)s1.
What is the InChIKey of 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone?
The InChIKey is KHMNQJIQFPCIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS4/c1-2-30-24(29)31-15-21(28)23-10-9-22(32-23)20-8-7-16(13-26-20)12-25-18-11-17-5-3-4-6-19(17)27-14-18/h3-11,13-14,25H,2,12,15H2,1H3.
What are the key properties of 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone?
2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone has a molecular weight of 495.72 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 24895117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).