N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide

C17H13Cl2N3O3S2 — CID 18536778

IUPACN-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide
SMILES[H]/N=C(\N)c1cc(NC(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)c(SC)s1
InChIInChI=1S/C17H13Cl2N3O3S2/c1-26-17-11(7-13(27-17)15(20)21)22-16(23)12-2-3-14(25-12)24-10-5-8(18)4-9(19)6-10/h2-7H,1H3,(H3,20,21)(H,22,23)
InChIKeyYRGRHPABOBAFHO-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.70
Rot. Bonds6

About N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide

N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide (PubChem CID 18536778) has the molecular formula C17H13Cl2N3O3S2 and a molecular weight of 442.35 g/mol. Its IUPAC name is N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide
PubChem CID18536778
Molecular FormulaC17H13Cl2N3O3S2
Molecular Weight442.35 g/mol
Exact Mass440.98
IUPAC NameN-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide
SMILES[H]/N=C(\N)c1cc(NC(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)c(SC)s1
InChIInChI=1S/C17H13Cl2N3O3S2/c1-26-17-11(7-13(27-17)15(20)21)22-16(23)12-2-3-14(25-12)24-10-5-8(18)4-9(19)6-10/h2-7H,1H3,(H3,20,21)(H,22,23)
InChIKeyYRGRHPABOBAFHO-UHFFFAOYSA-N
XLogP5.70
TPSA101.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide?
The IUPAC name of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide (CID 18536778) is N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide.
What is the SMILES notation for N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide?
The canonical SMILES for N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide is [H]/N=C(\N)c1cc(NC(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)c(SC)s1.
What is the InChIKey of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide?
The InChIKey is YRGRHPABOBAFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S2/c1-26-17-11(7-13(27-17)15(20)21)22-16(23)12-2-3-14(25-12)24-10-5-8(18)4-9(19)6-10/h2-7H,1H3,(H3,20,21)(H,22,23).
What are the key properties of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide?
N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide has a molecular weight of 442.35 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-5-(3,5-dichlorophenoxy)furan-2-carboxamide is sourced from PubChem (CID 18536778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).