methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C26H21NO5S — CID 19227436

IUPACmethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H21NO5S/c1-31-26(30)22-20(17-11-10-15-6-2-3-7-16(15)12-17)14-33-24(22)27-23(28)19-13-18-8-4-5-9-21(18)32-25(19)29/h4-5,8-14H,2-3,6-7H2,1H3,(H,27,28)
InChIKeyORADVWLMQNTVTD-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.44
Rot. Bonds4

About methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19227436) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
PubChem CID19227436
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Namemethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H21NO5S/c1-31-26(30)22-20(17-11-10-15-6-2-3-7-16(15)12-17)14-33-24(22)27-23(28)19-13-18-8-4-5-9-21(18)32-25(19)29/h4-5,8-14H,2-3,6-7H2,1H3,(H,27,28)
InChIKeyORADVWLMQNTVTD-UHFFFAOYSA-N
XLogP5.44
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-fluorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226765
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 9124252
methyl 2-[(4-methoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226502
methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226548
methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228443
methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19229497
methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226380
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2927308
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227730
methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227846
methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227803

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19227436) is methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The InChIKey is ORADVWLMQNTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S/c1-31-26(30)22-20(17-11-10-15-6-2-3-7-16(15)12-17)14-33-24(22)27-23(28)19-13-18-8-4-5-9-21(18)32-25(19)29/h4-5,8-14H,2-3,6-7H2,1H3,(H,27,28).
What are the key properties of methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19227436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).