4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide

C22H24N4O4S — CID 130350475

IUPAC4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide
SMILESC=Cc1scc(C(=O)Nc2cc3cccnc3cc2OC)c1N/C(C)=N/CC(O)CO
InChIInChI=1S/C22H24N4O4S/c1-4-20-21(25-13(2)24-10-15(28)11-27)16(12-31-20)22(29)26-18-8-14-6-5-7-23-17(14)9-19(18)30-3/h4-9,12,15,27-28H,1,10-11H2,2-3H3,(H,24,25)(H,26,29)
InChIKeyKIVNTVVXSKGQEC-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.38
Rot. Bonds8

About 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide

4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide (PubChem CID 130350475) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide
PubChem CID130350475
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide
SMILESC=Cc1scc(C(=O)Nc2cc3cccnc3cc2OC)c1N/C(C)=N/CC(O)CO
InChIInChI=1S/C22H24N4O4S/c1-4-20-21(25-13(2)24-10-15(28)11-27)16(12-31-20)22(29)26-18-8-14-6-5-7-23-17(14)9-19(18)30-3/h4-9,12,15,27-28H,1,10-11H2,2-3H3,(H,24,25)(H,26,29)
InChIKeyKIVNTVVXSKGQEC-UHFFFAOYSA-N
XLogP3.38
TPSA116.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide?
The IUPAC name of 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide (CID 130350475) is 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide.
What is the SMILES notation for 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide?
The canonical SMILES for 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide is C=Cc1scc(C(=O)Nc2cc3cccnc3cc2OC)c1N/C(C)=N/CC(O)CO.
What is the InChIKey of 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide?
The InChIKey is KIVNTVVXSKGQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-20-21(25-13(2)24-10-15(28)11-27)16(12-31-20)22(29)26-18-8-14-6-5-7-23-17(14)9-19(18)30-3/h4-9,12,15,27-28H,1,10-11H2,2-3H3,(H,24,25)(H,26,29).
What are the key properties of 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide?
4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2,3-dihydroxypropyl)-C-methylcarbonimidoyl]amino]-5-ethenyl-N-(7-methoxyquinolin-6-yl)thiophene-3-carboxamide is sourced from PubChem (CID 130350475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).