7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide

C25H25N3O3S — CID 171792960

IUPAC7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide
SMILESC#Cc1nc(C2=C(C)C(NC(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)CC2)cs1
InChIInChI=1S/C25H25N3O3S/c1-5-23-26-21(14-32-23)18-10-11-20(15(18)4)27-24(29)19-12-16-8-9-17(28(6-2)7-3)13-22(16)31-25(19)30/h1,8-9,12-14,20H,6-7,10-11H2,2-4H3,(H,27,29)
InChIKeyYZQVDGCGIHIHAI-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.44
Rot. Bonds6

About 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide

7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide (PubChem CID 171792960) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide
PubChem CID171792960
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide
SMILESC#Cc1nc(C2=C(C)C(NC(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)CC2)cs1
InChIInChI=1S/C25H25N3O3S/c1-5-23-26-21(14-32-23)18-10-11-20(15(18)4)27-24(29)19-12-16-8-9-17(28(6-2)7-3)13-22(16)31-25(19)30/h1,8-9,12-14,20H,6-7,10-11H2,2-4H3,(H,27,29)
InChIKeyYZQVDGCGIHIHAI-UHFFFAOYSA-N
XLogP4.44
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide (CID 171792960) is 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide is C#Cc1nc(C2=C(C)C(NC(=O)c3cc4ccc(N(CC)CC)cc4oc3=O)CC2)cs1.
What is the InChIKey of 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide?
The InChIKey is YZQVDGCGIHIHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-5-23-26-21(14-32-23)18-10-11-20(15(18)4)27-24(29)19-12-16-8-9-17(28(6-2)7-3)13-22(16)31-25(19)30/h1,8-9,12-14,20H,6-7,10-11H2,2-4H3,(H,27,29).
What are the key properties of 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide?
7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-N-[3-(2-ethynyl-1,3-thiazol-4-yl)-2-methylcyclopent-2-en-1-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 171792960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).