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

C24H23NO3S — CID 19226548

IUPACmethyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-15-7-9-17(10-8-15)22(26)25-23-21(24(27)28-2)20(14-29-23)19-12-11-16-5-3-4-6-18(16)13-19/h7-14H,3-6H2,1-2H3,(H,25,26)
InChIKeyBMBSUQCMSQEODR-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.64
Rot. Bonds4

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

methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19226548) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
PubChem CID19226548
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Namemethyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-15-7-9-17(10-8-15)22(26)25-23-21(24(27)28-2)20(14-29-23)19-12-11-16-5-3-4-6-18(16)13-19/h7-14H,3-6H2,1-2H3,(H,25,26)
InChIKeyBMBSUQCMSQEODR-UHFFFAOYSA-N
XLogP5.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19229497
methyl 2-[(4-methoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226502
methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228443
ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693481
methyl 2-[(2-fluorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226765
methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227730
methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226380
methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227846
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228936
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227739

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19226548) is methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The InChIKey is BMBSUQCMSQEODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-15-7-9-17(10-8-15)22(26)25-23-21(24(27)28-2)20(14-29-23)19-12-11-16-5-3-4-6-18(16)13-19/h7-14H,3-6H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19226548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).