2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid

C17H12Cl2N2O5S2 — CID 59334945

IUPAC2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILESNC(=O)c1csc2cc(N(CC(=O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C17H12Cl2N2O5S2/c18-9-3-10(19)5-12(4-9)28(25,26)21(7-16(22)23)11-1-2-13-14(17(20)24)8-27-15(13)6-11/h1-6,8H,7H2,(H2,20,24)(H,22,23)
InChIKeyKHIDTRKODHTWCH-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.59
Rot. Bonds6

About 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid

2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid (PubChem CID 59334945) has the molecular formula C17H12Cl2N2O5S2 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid
PubChem CID59334945
Molecular FormulaC17H12Cl2N2O5S2
Molecular Weight459.33 g/mol
Exact Mass457.96
IUPAC Name2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid
SMILESNC(=O)c1csc2cc(N(CC(=O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C17H12Cl2N2O5S2/c18-9-3-10(19)5-12(4-9)28(25,26)21(7-16(22)23)11-1-2-13-14(17(20)24)8-27-15(13)6-11/h1-6,8H,7H2,(H2,20,24)(H,22,23)
InChIKeyKHIDTRKODHTWCH-UHFFFAOYSA-N
XLogP3.59
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid (CID 59334945) is 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid is NC(=O)c1csc2cc(N(CC(=O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12.
What is the InChIKey of 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
The InChIKey is KHIDTRKODHTWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O5S2/c18-9-3-10(19)5-12(4-9)28(25,26)21(7-16(22)23)11-1-2-13-14(17(20)24)8-27-15(13)6-11/h1-6,8H,7H2,(H2,20,24)(H,22,23).
What are the key properties of 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid?
2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid has a molecular weight of 459.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-1-benzothiophen-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 59334945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).