ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

C21H16N4O4S2 — CID 121465058

IUPACethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1nc2cccnc2s1
InChIInChI=1S/C21H16N4O4S2/c1-2-29-21(28)25-16(26)13-11-15(12-7-4-3-5-8-12)30-18(13)24-17(27)20-23-14-9-6-10-22-19(14)31-20/h3-11H,2H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyOOHSGHRUNQZROO-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.56
Rot. Bonds5

About ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 121465058) has the molecular formula C21H16N4O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
PubChem CID121465058
Molecular FormulaC21H16N4O4S2
Molecular Weight452.52 g/mol
Exact Mass452.06
IUPAC Nameethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1nc2cccnc2s1
InChIInChI=1S/C21H16N4O4S2/c1-2-29-21(28)25-16(26)13-11-15(12-7-4-3-5-8-12)30-18(13)24-17(27)20-23-14-9-6-10-22-19(14)31-20/h3-11H,2H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyOOHSGHRUNQZROO-UHFFFAOYSA-N
XLogP4.56
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (CID 121465058) is ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1nc2cccnc2s1.
What is the InChIKey of ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The InChIKey is OOHSGHRUNQZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S2/c1-2-29-21(28)25-16(26)13-11-15(12-7-4-3-5-8-12)30-18(13)24-17(27)20-23-14-9-6-10-22-19(14)31-20/h3-11H,2H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-phenyl-2-([1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121465058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).