ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate

C16H17N3O2S — CID 1475671

IUPACethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nccc(N(C)C)c2c1-n1cccc1
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)14-13(19-9-5-6-10-19)12-11(18(2)3)7-8-17-15(12)22-14/h5-10H,4H2,1-3H3
InChIKeyOXKVETRARVULPD-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.33
Rot. Bonds4

About ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate

ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 1475671) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID1475671
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nccc(N(C)C)c2c1-n1cccc1
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)14-13(19-9-5-6-10-19)12-11(18(2)3)7-8-17-15(12)22-14/h5-10H,4H2,1-3H3
InChIKeyOXKVETRARVULPD-UHFFFAOYSA-N
XLogP3.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate (CID 1475671) is ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nccc(N(C)C)c2c1-n1cccc1.
What is the InChIKey of ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is OXKVETRARVULPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-21-16(20)14-13(19-9-5-6-10-19)12-11(18(2)3)7-8-17-15(12)22-14/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 1475671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).