2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate

C18H21ClN2O3S — CID 56694659

IUPAC2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-3-21(4-2)9-10-24-18(23)14-8-7-13(12-15(14)19)20-17(22)16-6-5-11-25-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyPJVCQOPIUPVXOC-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.15
Rot. Bonds8

About 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate

2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate (PubChem CID 56694659) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate
PubChem CID56694659
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-3-21(4-2)9-10-24-18(23)14-8-7-13(12-15(14)19)20-17(22)16-6-5-11-25-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyPJVCQOPIUPVXOC-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate (CID 56694659) is 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccs2)cc1Cl.
What is the InChIKey of 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is PJVCQOPIUPVXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-3-21(4-2)9-10-24-18(23)14-8-7-13(12-15(14)19)20-17(22)16-6-5-11-25-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,22).
What are the key properties of 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate?
2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 380.90 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 56694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).