2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid

C18H19NO4S — CID 119186566

IUPAC2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid
SMILESCc1c(NC(=O)c2cccc(OCC(=O)O)c2)sc2c1CCCC2
InChIInChI=1S/C18H19NO4S/c1-11-14-7-2-3-8-15(14)24-18(11)19-17(22)12-5-4-6-13(9-12)23-10-16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyIELRQDKTEMSXFI-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.65
Rot. Bonds5

About 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid

2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid (PubChem CID 119186566) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid
PubChem CID119186566
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid
SMILESCc1c(NC(=O)c2cccc(OCC(=O)O)c2)sc2c1CCCC2
InChIInChI=1S/C18H19NO4S/c1-11-14-7-2-3-8-15(14)24-18(11)19-17(22)12-5-4-6-13(9-12)23-10-16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyIELRQDKTEMSXFI-UHFFFAOYSA-N
XLogP3.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid (CID 119186566) is 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid is Cc1c(NC(=O)c2cccc(OCC(=O)O)c2)sc2c1CCCC2.
What is the InChIKey of 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid?
The InChIKey is IELRQDKTEMSXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-14-7-2-3-8-15(14)24-18(11)19-17(22)12-5-4-6-13(9-12)23-10-16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid?
2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid has a molecular weight of 345.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119186566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).