5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid

C16H15N3O4S — CID 166275815

IUPAC5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)c3cc4scc(C(=O)O)c4[nH]3)C2)on1
InChIInChI=1S/C16H15N3O4S/c1-8-4-12(23-18-8)9-2-3-19(6-9)15(20)11-5-13-14(17-11)10(7-24-13)16(21)22/h4-5,7,9,17H,2-3,6H2,1H3,(H,21,22)
InChIKeyJOIKTHCTPDUDGW-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.85
Rot. Bonds3

About 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid

5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid (PubChem CID 166275815) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
PubChem CID166275815
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)c3cc4scc(C(=O)O)c4[nH]3)C2)on1
InChIInChI=1S/C16H15N3O4S/c1-8-4-12(23-18-8)9-2-3-19(6-9)15(20)11-5-13-14(17-11)10(7-24-13)16(21)22/h4-5,7,9,17H,2-3,6H2,1H3,(H,21,22)
InChIKeyJOIKTHCTPDUDGW-UHFFFAOYSA-N
XLogP2.85
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-chloropiperidin-4-yl)-3-methyl-1,2-oxazole
CID 172532662
5-[4-(3-methyl-1,2-oxazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 166328342
[4-(3-methyl-1,2-oxazol-5-yl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 166328343
(3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 24739845
4-(3-methyl-1,2-oxazol-5-yl)-N-(2-methyloxolan-3-yl)piperidine-1-carboxamide
CID 166328509
5-[cyclopropyl(1,3-thiazol-2-ylmethyl)carbamoyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
CID 166290190
[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 95768006
[3-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 85481767
2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 76992612
3-cyclopropyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 135385898
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-(3-methyl-1,2-oxazol-5-yl)piperidine-1-carboxamide
CID 166328524
(3-methylpiperazin-1-yl)-(3-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone;3-methyl-5-piperazin-1-yl-4H-thieno[3,2-b]pyrrole
CID 160788193

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid (CID 166275815) is 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid is Cc1cc(C2CCN(C(=O)c3cc4scc(C(=O)O)c4[nH]3)C2)on1.
What is the InChIKey of 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
The InChIKey is JOIKTHCTPDUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-8-4-12(23-18-8)9-2-3-19(6-9)15(20)11-5-13-14(17-11)10(7-24-13)16(21)22/h4-5,7,9,17H,2-3,6H2,1H3,(H,21,22).
What are the key properties of 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid?
5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid is sourced from PubChem (CID 166275815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).