4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide

C25H27ClFN3O2S2 — CID 155311400

IUPAC4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide
SMILESC=Nc1sc(C(=O)Nc2ccc(F)cc2)cc1SCCC(CCNC)COc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClFN3O2S2/c1-28-13-11-17(16-32-21-9-3-18(26)4-10-21)12-14-33-23-15-22(34-25(23)29-2)24(31)30-20-7-5-19(27)6-8-20/h3-10,15,17,28H,2,11-14,16H2,1H3,(H,30,31)
InChIKeyUVUNBOHRGHYGMQ-UHFFFAOYSA-N
MW520.10 g/mol
LogP6.91
Rot. Bonds13

About 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide

4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide (PubChem CID 155311400) has the molecular formula C25H27ClFN3O2S2 and a molecular weight of 520.10 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide
PubChem CID155311400
Molecular FormulaC25H27ClFN3O2S2
Molecular Weight520.10 g/mol
Exact Mass519.12
IUPAC Name4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide
SMILESC=Nc1sc(C(=O)Nc2ccc(F)cc2)cc1SCCC(CCNC)COc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClFN3O2S2/c1-28-13-11-17(16-32-21-9-3-18(26)4-10-21)12-14-33-23-15-22(34-25(23)29-2)24(31)30-20-7-5-19(27)6-8-20/h3-10,15,17,28H,2,11-14,16H2,1H3,(H,30,31)
InChIKeyUVUNBOHRGHYGMQ-UHFFFAOYSA-N
XLogP6.91
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide?
The IUPAC name of 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide (CID 155311400) is 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide.
What is the SMILES notation for 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide?
The canonical SMILES for 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide is C=Nc1sc(C(=O)Nc2ccc(F)cc2)cc1SCCC(CCNC)COc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide?
The InChIKey is UVUNBOHRGHYGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2S2/c1-28-13-11-17(16-32-21-9-3-18(26)4-10-21)12-14-33-23-15-22(34-25(23)29-2)24(31)30-20-7-5-19(27)6-8-20/h3-10,15,17,28H,2,11-14,16H2,1H3,(H,30,31).
What are the key properties of 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide?
4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide has a molecular weight of 520.10 g/mol, XLogP of 6.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenoxy)methyl]-5-(methylamino)pentyl]sulfanyl-N-(4-fluorophenyl)-5-(methylideneamino)thiophene-2-carboxamide is sourced from PubChem (CID 155311400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).