methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate

C19H18ClNO6S3 — CID 12045134

IUPACmethyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC)ccc1NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C19H18ClNO6S3/c1-4-29(23,24)17-9-12(18(22)27-3)5-7-15(17)21-30(25,26)19-11(2)14-10-13(20)6-8-16(14)28-19/h5-10,21H,4H2,1-3H3
InChIKeyDYBRSDZGOBWLAV-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.24
Rot. Bonds6

About methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate

methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate (PubChem CID 12045134) has the molecular formula C19H18ClNO6S3 and a molecular weight of 488.01 g/mol. Its IUPAC name is methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
PubChem CID12045134
Molecular FormulaC19H18ClNO6S3
Molecular Weight488.01 g/mol
Exact Mass487.00
IUPAC Namemethyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC)ccc1NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C19H18ClNO6S3/c1-4-29(23,24)17-9-12(18(22)27-3)5-7-15(17)21-30(25,26)19-11(2)14-10-13(20)6-8-16(14)28-19/h5-10,21H,4H2,1-3H3
InChIKeyDYBRSDZGOBWLAV-UHFFFAOYSA-N
XLogP4.24
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate?
The IUPAC name of methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate (CID 12045134) is methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate?
The canonical SMILES for methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate is CCS(=O)(=O)c1cc(C(=O)OC)ccc1NS(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate?
The InChIKey is DYBRSDZGOBWLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO6S3/c1-4-29(23,24)17-9-12(18(22)27-3)5-7-15(17)21-30(25,26)19-11(2)14-10-13(20)6-8-16(14)28-19/h5-10,21H,4H2,1-3H3.
What are the key properties of methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate?
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate has a molecular weight of 488.01 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate is sourced from PubChem (CID 12045134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).