methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C19H20ClNO3S — CID 19226380

IUPACmethyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)CCCl
InChIInChI=1S/C19H20ClNO3S/c1-24-19(23)17-15(11-25-18(17)21-16(22)8-9-20)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyULFUVMZMTOLCHG-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.65
Rot. Bonds5

About methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19226380) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
PubChem CID19226380
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)CCCl
InChIInChI=1S/C19H20ClNO3S/c1-24-19(23)17-15(11-25-18(17)21-16(22)8-9-20)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyULFUVMZMTOLCHG-UHFFFAOYSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-ethylphenoxy)butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228201
methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate
CID 108807128
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-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19229497
methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227757
methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226548
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227739
methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227700
methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 2072212
2-[(2-methoxyacetyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 28861260
methyl 2-[(4-methoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226502

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19226380) is methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)CCCl.
What is the InChIKey of methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The InChIKey is ULFUVMZMTOLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-24-19(23)17-15(11-25-18(17)21-16(22)8-9-20)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22).
What are the key properties of methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 377.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19226380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).