2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide

C8H6Cl3N3O3S — CID 59715453

IUPAC2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3N3O3S/c9-8(10,11)6(16)14-7(17)13-5-3(4(12)15)1-2-18-5/h1-2H,(H2,12,15)(H2,13,14,16,17)
InChIKeySNSPWOTXTJLFSP-UHFFFAOYSA-N
MW330.58 g/mol
LogP1.87
Rot. Bonds2

About 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide

2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide (PubChem CID 59715453) has the molecular formula C8H6Cl3N3O3S and a molecular weight of 330.58 g/mol. Its IUPAC name is 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide
PubChem CID59715453
Molecular FormulaC8H6Cl3N3O3S
Molecular Weight330.58 g/mol
Exact Mass328.92
IUPAC Name2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3N3O3S/c9-8(10,11)6(16)14-7(17)13-5-3(4(12)15)1-2-18-5/h1-2H,(H2,12,15)(H2,13,14,16,17)
InChIKeySNSPWOTXTJLFSP-UHFFFAOYSA-N
XLogP1.87
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobutanoylamino)thiophene-3-carboxamide
CID 63309353
2-[(2-aminoacetyl)amino]thiophene-3-carboxamide
CID 60641622
2-[(2,3-dichlorobenzoyl)amino]thiophene-3-carboxamide
CID 2117879
2-[(4-acetylphenyl)carbamoylamino]thiophene-3-carboxamide
CID 61347220
2-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63646484
N-(3-carbamoylthiophen-2-yl)-2,5-dichloropyridine-4-carboxamide
CID 114917686
2-(4-aminobutanoylamino)thiophene-3-carboxamide
CID 61251927
(E)-4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6118974
2-(4-hydroxybutanoylamino)thiophene-3-carboxamide
CID 79193054
2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxamide
CID 61377118
2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide
CID 62726791
2-(ethylamino)thiophene-3-carboxamide
CID 63089344

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide (CID 59715453) is 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide is NC(=O)c1ccsc1NC(=O)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide?
The InChIKey is SNSPWOTXTJLFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3N3O3S/c9-8(10,11)6(16)14-7(17)13-5-3(4(12)15)1-2-18-5/h1-2H,(H2,12,15)(H2,13,14,16,17).
What are the key properties of 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide?
2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide has a molecular weight of 330.58 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 59715453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).