N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide

C10H13Cl3N2OS — CID 3114609

IUPACN-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
SMILESCC(C)NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3N2OS/c1-6(2)14-9(10(11,12)13)15-8(16)7-4-3-5-17-7/h3-6,9,14H,1-2H3,(H,15,16)
InChIKeyCZEUTWZJJLTXQY-UHFFFAOYSA-N
MW315.65 g/mol
LogP3.17
Rot. Bonds4

About N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide

N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide (PubChem CID 3114609) has the molecular formula C10H13Cl3N2OS and a molecular weight of 315.65 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
PubChem CID3114609
Molecular FormulaC10H13Cl3N2OS
Molecular Weight315.65 g/mol
Exact Mass313.98
IUPAC NameN-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
SMILESCC(C)NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3N2OS/c1-6(2)14-9(10(11,12)13)15-8(16)7-4-3-5-17-7/h3-6,9,14H,1-2H3,(H,15,16)
InChIKeyCZEUTWZJJLTXQY-UHFFFAOYSA-N
XLogP3.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide (CID 3114609) is N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide is CC(C)NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is CZEUTWZJJLTXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3N2OS/c1-6(2)14-9(10(11,12)13)15-8(16)7-4-3-5-17-7/h3-6,9,14H,1-2H3,(H,15,16).
What are the key properties of N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 315.65 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3114609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).