ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate

C14H13Cl3N2O3S — CID 56558671

IUPACethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C14H13Cl3N2O3S/c1-2-22-14(21)19-4-3-18-13(20)12-11(17)10-8(16)5-7(15)6-9(10)23-12/h5-6H,2-4H2,1H3,(H,18,20)(H,19,21)
InChIKeyNHXFSQTUXZONCR-UHFFFAOYSA-N
MW395.70 g/mol
LogP4.34
Rot. Bonds5

About ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate

ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate (PubChem CID 56558671) has the molecular formula C14H13Cl3N2O3S and a molecular weight of 395.70 g/mol. Its IUPAC name is ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate
PubChem CID56558671
Molecular FormulaC14H13Cl3N2O3S
Molecular Weight395.70 g/mol
Exact Mass393.97
IUPAC Nameethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C14H13Cl3N2O3S/c1-2-22-14(21)19-4-3-18-13(20)12-11(17)10-8(16)5-7(15)6-9(10)23-12/h5-6H,2-4H2,1H3,(H,18,20)(H,19,21)
InChIKeyNHXFSQTUXZONCR-UHFFFAOYSA-N
XLogP4.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 132590861
methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
CID 112794771
3,4,6-trichloro-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 47100241
N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 60515515
3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 2222533
ethyl N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 108573417
3,4-dichloro-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 35561731
N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 55669936
N-(2-amino-1-cyclopropylethyl)-3,4,6-trichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119614762
3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 51228907
3,4,6-trichloro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119461750
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 134047744

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate (CID 56558671) is ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate?
The InChIKey is NHXFSQTUXZONCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O3S/c1-2-22-14(21)19-4-3-18-13(20)12-11(17)10-8(16)5-7(15)6-9(10)23-12/h5-6H,2-4H2,1H3,(H,18,20)(H,19,21).
What are the key properties of ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate?
ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate has a molecular weight of 395.70 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 56558671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).