[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate

C16H15NO4S — CID 3855654

IUPAC[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate
SMILESCOc1ccc2c(c1)OC(C)CC2=NOC(=O)c1cccs1
InChIInChI=1S/C16H15NO4S/c1-10-8-13(17-21-16(18)15-4-3-7-22-15)12-6-5-11(19-2)9-14(12)20-10/h3-7,9-10H,8H2,1-2H3
InChIKeyQNGHNEFHBIWTEJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.49
Rot. Bonds3

About [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate

[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate (PubChem CID 3855654) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate
PubChem CID3855654
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate
SMILESCOc1ccc2c(c1)OC(C)CC2=NOC(=O)c1cccs1
InChIInChI=1S/C16H15NO4S/c1-10-8-13(17-21-16(18)15-4-3-7-22-15)12-6-5-11(19-2)9-14(12)20-10/h3-7,9-10H,8H2,1-2H3
InChIKeyQNGHNEFHBIWTEJ-UHFFFAOYSA-N
XLogP3.49
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(2R)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] thiophene-2-carboxylate
CID 40545804
[(Z)-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] acetate
CID 6160056
[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate
CID 3930546
[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate
CID 41314563
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,5-dimethoxybenzoate
CID 5441594
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-fluorobenzoate
CID 5400984
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate
CID 1366843
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate
CID 5347199
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate
CID 5347339
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858

Frequently Asked Questions

What is the IUPAC name of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate?
The IUPAC name of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate (CID 3855654) is [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate.
What is the SMILES notation for [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate?
The canonical SMILES for [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate is COc1ccc2c(c1)OC(C)CC2=NOC(=O)c1cccs1.
What is the InChIKey of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate?
The InChIKey is QNGHNEFHBIWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-10-8-13(17-21-16(18)15-4-3-7-22-15)12-6-5-11(19-2)9-14(12)20-10/h3-7,9-10H,8H2,1-2H3.
What are the key properties of [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate?
[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate is sourced from PubChem (CID 3855654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).