2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid

C18H14Cl2N2O3S2 — CID 88859884

IUPAC2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid
SMILESCNC(=O)c1csc2cc(N(CC(=O)O)Sc3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C18H14Cl2N2O3S2/c1-21-18(25)15-9-26-16-7-12(2-3-14(15)16)22(8-17(23)24)27-13-5-10(19)4-11(20)6-13/h2-7,9H,8H2,1H3,(H,21,25)(H,23,24)
InChIKeyMZIWAYPMRDBTPH-UHFFFAOYSA-N
MW441.36 g/mol
LogP5.17
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid (PubChem CID 88859884) has the molecular formula C18H14Cl2N2O3S2 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid
PubChem CID88859884
Molecular FormulaC18H14Cl2N2O3S2
Molecular Weight441.36 g/mol
Exact Mass439.98
IUPAC Name2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid
SMILESCNC(=O)c1csc2cc(N(CC(=O)O)Sc3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C18H14Cl2N2O3S2/c1-21-18(25)15-9-26-16-7-12(2-3-14(15)16)22(8-17(23)24)27-13-5-10(19)4-11(20)6-13/h2-7,9H,8H2,1H3,(H,21,25)(H,23,24)
InChIKeyMZIWAYPMRDBTPH-UHFFFAOYSA-N
XLogP5.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid (CID 88859884) is 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid is CNC(=O)c1csc2cc(N(CC(=O)O)Sc3cc(Cl)cc(Cl)c3)ccc12.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid?
The InChIKey is MZIWAYPMRDBTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S2/c1-21-18(25)15-9-26-16-7-12(2-3-14(15)16)22(8-17(23)24)27-13-5-10(19)4-11(20)6-13/h2-7,9H,8H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid has a molecular weight of 441.36 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfanyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetic acid is sourced from PubChem (CID 88859884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).