3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate

C15H14ClNO3S — CID 84558990

IUPAC3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
SMILESO=C(OCCCNC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3S/c16-12-6-4-11(5-7-12)15(19)20-9-2-8-17-14(18)13-3-1-10-21-13/h1,3-7,10H,2,8-9H2,(H,17,18)
InChIKeyRFWFMRWZDLFROS-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.38
Rot. Bonds6

About 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate

3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate (PubChem CID 84558990) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate.

Molecular Properties

Compound Name3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
PubChem CID84558990
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
SMILESO=C(OCCCNC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3S/c16-12-6-4-11(5-7-12)15(19)20-9-2-8-17-14(18)13-3-1-10-21-13/h1,3-7,10H,2,8-9H2,(H,17,18)
InChIKeyRFWFMRWZDLFROS-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate
CID 84562559
3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate
CID 84559146
N-[2-(2-aminoethoxy)ethyl]thiophene-2-carboxamide
CID 82354226
N-(2-aminoethyl)thiophene-2-carboxamide
CID 4649097
N-(3-pyridin-4-yloxypropyl)thiophene-2-carboxamide
CID 15231495
2-acetamidoethyl 4-(thiophene-2-carbonylamino)benzoate
CID 9441875
N-[3-(2-methylpropoxy)propyl]thiophene-2-carboxamide
CID 60715014
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18202688
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94290696

Frequently Asked Questions

What is the IUPAC name of 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate?
The IUPAC name of 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate (CID 84558990) is 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate.
What is the SMILES notation for 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate?
The canonical SMILES for 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate is O=C(OCCCNC(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate?
The InChIKey is RFWFMRWZDLFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c16-12-6-4-11(5-7-12)15(19)20-9-2-8-17-14(18)13-3-1-10-21-13/h1,3-7,10H,2,8-9H2,(H,17,18).
What are the key properties of 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate?
3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate has a molecular weight of 323.80 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate is sourced from PubChem (CID 84558990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).