ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate

C16H17N3O2S — CID 3536011

IUPACethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)18-15-13(19-7-5-6-8-19)12-10(2)9-11(3)17-14(12)22-15/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyLJMDLEGZNAGUAR-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.27
Rot. Bonds3

About ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate

ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate (PubChem CID 3536011) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate
PubChem CID3536011
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)18-15-13(19-7-5-6-8-19)12-10(2)9-11(3)17-14(12)22-15/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyLJMDLEGZNAGUAR-UHFFFAOYSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 9360199
4,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 17420732
2-pyrazol-1-ylethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 75418170
(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-morpholin-4-ylmethanone
CID 17395345
N-[(E)-(4-methoxyphenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 10644926
N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22512670
N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 3792847
ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 4962060
(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 22512644
ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2816343
N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22512653

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate?
The IUPAC name of ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate (CID 3536011) is ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate?
The canonical SMILES for ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate is CCOC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1.
What is the InChIKey of ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate?
The InChIKey is LJMDLEGZNAGUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-21-16(20)18-15-13(19-7-5-6-8-19)12-10(2)9-11(3)17-14(12)22-15/h5-9H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate?
ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate has a molecular weight of 315.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate is sourced from PubChem (CID 3536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).