5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid

C13H14N2O4S — CID 166295975

IUPAC5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
SMILESCOC[C@H]1C[C@@H]1NC(=O)c1cc2scc(C(=O)O)c2[nH]1
InChIInChI=1S/C13H14N2O4S/c1-19-4-6-2-8(6)15-12(16)9-3-10-11(14-9)7(5-20-10)13(17)18/h3,5-6,8,14H,2,4H2,1H3,(H,15,16)(H,17,18)/t6-,8+/m1/s1
InChIKeyGXVSGAGOXMMUDW-SVRRBLITSA-N
MW294.33 g/mol
LogP1.69
Rot. Bonds5

About 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid

5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid (PubChem CID 166295975) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
PubChem CID166295975
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
SMILESCOC[C@H]1C[C@@H]1NC(=O)c1cc2scc(C(=O)O)c2[nH]1
InChIInChI=1S/C13H14N2O4S/c1-19-4-6-2-8(6)15-12(16)9-3-10-11(14-9)7(5-20-10)13(17)18/h3,5-6,8,14H,2,4H2,1H3,(H,15,16)(H,17,18)/t6-,8+/m1/s1
InChIKeyGXVSGAGOXMMUDW-SVRRBLITSA-N
XLogP1.69
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid (CID 166295975) is 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid is COC[C@H]1C[C@@H]1NC(=O)c1cc2scc(C(=O)O)c2[nH]1.
What is the InChIKey of 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
The InChIKey is GXVSGAGOXMMUDW-SVRRBLITSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-4-6-2-8(6)15-12(16)9-3-10-11(14-9)7(5-20-10)13(17)18/h3,5-6,8,14H,2,4H2,1H3,(H,15,16)(H,17,18)/t6-,8+/m1/s1.
What are the key properties of 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid is sourced from PubChem (CID 166295975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).