2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid

C12H11NO4S2 — CID 10518122

IUPAC2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid
SMILESCOc1ccc2sc(C(N)=O)c(SCC(=O)O)c2c1
InChIInChI=1S/C12H11NO4S2/c1-17-6-2-3-8-7(4-6)10(18-5-9(14)15)11(19-8)12(13)16/h2-4H,5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIZSFAUHIBQUIBH-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.19
Rot. Bonds5

About 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid

2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid (PubChem CID 10518122) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid
PubChem CID10518122
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid
SMILESCOc1ccc2sc(C(N)=O)c(SCC(=O)O)c2c1
InChIInChI=1S/C12H11NO4S2/c1-17-6-2-3-8-7(4-6)10(18-5-9(14)15)11(19-8)12(13)16/h2-4H,5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIZSFAUHIBQUIBH-UHFFFAOYSA-N
XLogP2.19
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1)Benzothieno(2,3-f)-1,4-thiazepin-5(2H)-one, 3,4-dihydro-9-methoxy-
CID 461195
2,3,4,5-Tetrahydro-10-methoxybenzo[b]thieno[2,3-f]-1,5-thiazocin-6-one
CID 53321416
3-Isopropoxy-5-methoxybenzo(b)thiophene-2-carboxamide
CID 128677
N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 58047131
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
4-[5-Methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]benzamide
CID 44202220
5-Hydroxy-3-isopropoxy-benzo[b]thiophene-2-carboxylic acid amide
CID 10106199
BENZO(b)THIOPHENE-3-ACETIC ACID, 5-METHOXY-
CID 34830
5-Methoxy-3-methyl-1-benzothiophene-2-carboxylic acid
CID 816700
5-Hydroxy-3-propan-2-ylsulfanyl-1-benzothiophene-2-carboxamide
CID 10468202
4-[5-Methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]benzamide
CID 44142492
N-hydroxy-4-methoxy-1-benzothiophene-2-carboxamide
CID 71714529

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid (CID 10518122) is 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid is COc1ccc2sc(C(N)=O)c(SCC(=O)O)c2c1.
What is the InChIKey of 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid?
The InChIKey is IZSFAUHIBQUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-17-6-2-3-8-7(4-6)10(18-5-9(14)15)11(19-8)12(13)16/h2-4H,5H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid?
2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid has a molecular weight of 297.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoyl-5-methoxy-1-benzothiophen-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 10518122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).