ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate

C12H11NO2S — CID 1438926

IUPACethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate
SMILESC#CCn1c(C(=O)OCC)cc2sccc21
InChIInChI=1S/C12H11NO2S/c1-3-6-13-9-5-7-16-11(9)8-10(13)12(14)15-4-2/h1,5,7-8H,4,6H2,2H3
InChIKeyCPEIXBVOTCTLBP-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.51
Rot. Bonds3

About ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438926) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438926
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Nameethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate
SMILESC#CCn1c(C(=O)OCC)cc2sccc21
InChIInChI=1S/C12H11NO2S/c1-3-6-13-9-5-7-16-11(9)8-10(13)12(14)15-4-2/h1,5,7-8H,4,6H2,2H3
InChIKeyCPEIXBVOTCTLBP-UHFFFAOYSA-N
XLogP2.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-methylpropyl)thieno[3,2-b]pyrrole-5-carboxylate
CID 1438845
ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438924
ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438890
ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438921
ethyl 4-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438909
ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 655865
ethyl 6-ethylthieno[2,3-b]pyrrole-5-carboxylate
CID 118918143
4-benzyl-N-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxamide
CID 89336756
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 5308985
(4-ethylthieno[3,2-b]pyrrol-5-yl)-piperidin-1-ylmethanone
CID 6619973
ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
CID 14595499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate (CID 1438926) is ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate is C#CCn1c(C(=O)OCC)cc2sccc21.
What is the InChIKey of ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is CPEIXBVOTCTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-3-6-13-9-5-7-16-11(9)8-10(13)12(14)15-4-2/h1,5,7-8H,4,6H2,2H3.
What are the key properties of ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 233.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).