N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide

C21H17NO5S2 — CID 121170131

IUPACN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC(O)(c3ccsc3)c3cccs3)c(=O)oc12
InChIInChI=1S/C21H17NO5S2/c1-26-16-5-2-4-13-10-15(20(24)27-18(13)16)19(23)22-12-21(25,14-7-9-28-11-14)17-6-3-8-29-17/h2-11,25H,12H2,1H3,(H,22,23)
InChIKeyYUVHPTSBQCDRAI-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.59
Rot. Bonds6

About N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide

N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 121170131) has the molecular formula C21H17NO5S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID121170131
Molecular FormulaC21H17NO5S2
Molecular Weight427.50 g/mol
Exact Mass427.05
IUPAC NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC(O)(c3ccsc3)c3cccs3)c(=O)oc12
InChIInChI=1S/C21H17NO5S2/c1-26-16-5-2-4-13-10-15(20(24)27-18(13)16)19(23)22-12-21(25,14-7-9-28-11-14)17-6-3-8-29-17/h2-11,25H,12H2,1H3,(H,22,23)
InChIKeyYUVHPTSBQCDRAI-UHFFFAOYSA-N
XLogP3.59
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2,3,4-trimethoxybenzamide
CID 121170123
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]naphthalene-1-carboxamide
CID 124760414
8-methoxy-2-oxo-N-[(5-thiophen-2-ylfuran-2-yl)methyl]chromene-3-carboxamide
CID 122264327
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide
CID 121170079
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 124878214
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-thiophen-3-ylacetamide
CID 121170151
N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 154583838
2-chloro-6-fluoro-N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]benzamide
CID 124759513
8-methoxy-2-oxo-N-[2-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 1307889
7-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1-benzofuran-2-carboxamide
CID 56764219
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
1-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-3-propylurea
CID 121170348

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide (CID 121170131) is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCC(O)(c3ccsc3)c3cccs3)c(=O)oc12.
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is YUVHPTSBQCDRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S2/c1-26-16-5-2-4-13-10-15(20(24)27-18(13)16)19(23)22-12-21(25,14-7-9-28-11-14)17-6-3-8-29-17/h2-11,25H,12H2,1H3,(H,22,23).
What are the key properties of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide?
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 121170131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).