2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone

C18H22N4O3S2 — CID 7486900

IUPAC2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone
SMILESCn1c(SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)nnc1C1CC1
InChIInChI=1S/C18H22N4O3S2/c1-21-17(12-2-3-12)19-20-18(21)26-11-14(23)15-5-4-13(27-15)10-16(24)22-6-8-25-9-7-22/h4-5,12H,2-3,6-11H2,1H3
InChIKeyVLMCUURVWHRYGC-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.13
Rot. Bonds7

About 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone

2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone (PubChem CID 7486900) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone
PubChem CID7486900
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone
SMILESCn1c(SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)nnc1C1CC1
InChIInChI=1S/C18H22N4O3S2/c1-21-17(12-2-3-12)19-20-18(21)26-11-14(23)15-5-4-13(27-15)10-16(24)22-6-8-25-9-7-22/h4-5,12H,2-3,6-11H2,1H3
InChIKeyVLMCUURVWHRYGC-UHFFFAOYSA-N
XLogP2.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone (CID 7486900) is 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone is Cn1c(SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)nnc1C1CC1.
What is the InChIKey of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is VLMCUURVWHRYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-21-17(12-2-3-12)19-20-18(21)26-11-14(23)15-5-4-13(27-15)10-16(24)22-6-8-25-9-7-22/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 406.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 7486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).