N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H22N4O3S3 — CID 2814365

IUPACN-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CSc2nnc(-c3cccs3)n2C)s1
InChIInChI=1S/C23H22N4O3S3/c1-4-16-12-17(20(29)14-7-9-15(30-3)10-8-14)22(33-16)24-19(28)13-32-23-26-25-21(27(23)2)18-6-5-11-31-18/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyKPANXQROBHFMPU-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.14
Rot. Bonds9

About N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2814365) has the molecular formula C23H22N4O3S3 and a molecular weight of 498.66 g/mol. Its IUPAC name is N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2814365
Molecular FormulaC23H22N4O3S3
Molecular Weight498.66 g/mol
Exact Mass498.09
IUPAC NameN-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CSc2nnc(-c3cccs3)n2C)s1
InChIInChI=1S/C23H22N4O3S3/c1-4-16-12-17(20(29)14-7-9-15(30-3)10-8-14)22(33-16)24-19(28)13-32-23-26-25-21(27(23)2)18-6-5-11-31-18/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyKPANXQROBHFMPU-UHFFFAOYSA-N
XLogP5.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2814365) is N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CSc2nnc(-c3cccs3)n2C)s1.
What is the InChIKey of N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KPANXQROBHFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S3/c1-4-16-12-17(20(29)14-7-9-15(30-3)10-8-14)22(33-16)24-19(28)13-32-23-26-25-21(27(23)2)18-6-5-11-31-18/h5-12H,4,13H2,1-3H3,(H,24,28).
What are the key properties of N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 498.66 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2814365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).