2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid

C16H12ClN3O5S — CID 142978689

IUPAC2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(=O)NNC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C16H12ClN3O5S/c17-12-6-8-5-10(18-16(8)26-12)15(24)20-19-14(23)9-3-1-2-4-11(9)25-7-13(21)22/h1-6,18H,7H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeySSNFJXKAJXYLCT-UHFFFAOYSA-N
MW393.81 g/mol
LogP2.42
Rot. Bonds5

About 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid

2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid (PubChem CID 142978689) has the molecular formula C16H12ClN3O5S and a molecular weight of 393.81 g/mol. Its IUPAC name is 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid
PubChem CID142978689
Molecular FormulaC16H12ClN3O5S
Molecular Weight393.81 g/mol
Exact Mass393.02
IUPAC Name2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(=O)NNC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C16H12ClN3O5S/c17-12-6-8-5-10(18-16(8)26-12)15(24)20-19-14(23)9-3-1-2-4-11(9)25-7-13(21)22/h1-6,18H,7H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeySSNFJXKAJXYLCT-UHFFFAOYSA-N
XLogP2.42
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(methylcarbamoyl)phenoxy]acetic acid
CID 3026256
N'-(2-chlorobenzoyl)-2-(2-phenylethoxy)benzohydrazide
CID 19628253
tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate
CID 59355902
2-[6-[(2-phenylmethoxybenzoyl)amino]naphthalen-2-yl]oxyacetic acid
CID 10137340
2-[2-(2-hydroxyacetyl)phenoxy]acetic acid
CID 23600039
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]phenoxy]acetic acid
CID 134433696
N'-[2-(2-chlorophenoxy)acetyl]-2-prop-2-enoxybenzohydrazide
CID 4929148
2-[5-fluoro-2-(phenylcarbamoyl)phenoxy]acetic acid
CID 127053810
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
N'-(2-bromobenzoyl)-2,5-dichlorothiophene-3-carbohydrazide
CID 27672192
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid (CID 142978689) is 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C(=O)NNC(=O)c1cc2cc(Cl)sc2[nH]1.
What is the InChIKey of 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid?
The InChIKey is SSNFJXKAJXYLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5S/c17-12-6-8-5-10(18-16(8)26-12)15(24)20-19-14(23)9-3-1-2-4-11(9)25-7-13(21)22/h1-6,18H,7H2,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid?
2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid has a molecular weight of 393.81 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 142978689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).