N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide

C11H14ClNO3S2 — CID 115338844

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H14ClNO3S2/c1-2-7-3-4-17-10(7)11(14)13-9-6-18(15,16)5-8(9)12/h3-4,8-9H,2,5-6H2,1H3,(H,13,14)
InChIKeyNYRFFCUUBJCINA-UHFFFAOYSA-N
MW307.82 g/mol
LogP1.44
Rot. Bonds3

About N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide (PubChem CID 115338844) has the molecular formula C11H14ClNO3S2 and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide
PubChem CID115338844
Molecular FormulaC11H14ClNO3S2
Molecular Weight307.82 g/mol
Exact Mass307.01
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H14ClNO3S2/c1-2-7-3-4-17-10(7)11(14)13-9-6-18(15,16)5-8(9)12/h3-4,8-9H,2,5-6H2,1H3,(H,13,14)
InChIKeyNYRFFCUUBJCINA-UHFFFAOYSA-N
XLogP1.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide (CID 115338844) is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide is CCc1ccsc1C(=O)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide?
The InChIKey is NYRFFCUUBJCINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S2/c1-2-7-3-4-17-10(7)11(14)13-9-6-18(15,16)5-8(9)12/h3-4,8-9H,2,5-6H2,1H3,(H,13,14).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide has a molecular weight of 307.82 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide is sourced from PubChem (CID 115338844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).