6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C17H18N6O3S3 — CID 24562967

IUPAC6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2nnc(NCCc3cccs3)s2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C17H18N6O3S3/c18-13-12(14(25)20-16(26)23(13)9-3-4-9)11(24)8-28-17-22-21-15(29-17)19-6-5-10-2-1-7-27-10/h1-2,7,9H,3-6,8,18H2,(H,19,21)(H,20,25,26)
InChIKeyWLWPLPNAXUIPHO-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.00
Rot. Bonds9

About 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 24562967) has the molecular formula C17H18N6O3S3 and a molecular weight of 450.57 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID24562967
Molecular FormulaC17H18N6O3S3
Molecular Weight450.57 g/mol
Exact Mass450.06
IUPAC Name6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2nnc(NCCc3cccs3)s2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C17H18N6O3S3/c18-13-12(14(25)20-16(26)23(13)9-3-4-9)11(24)8-28-17-22-21-15(29-17)19-6-5-10-2-1-7-27-10/h1-2,7,9H,3-6,8,18H2,(H,19,21)(H,20,25,26)
InChIKeyWLWPLPNAXUIPHO-UHFFFAOYSA-N
XLogP2.00
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 24562967) is 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Nc1c(C(=O)CSc2nnc(NCCc3cccs3)s2)c(=O)[nH]c(=O)n1C1CC1.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is WLWPLPNAXUIPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S3/c18-13-12(14(25)20-16(26)23(13)9-3-4-9)11(24)8-28-17-22-21-15(29-17)19-6-5-10-2-1-7-27-10/h1-2,7,9H,3-6,8,18H2,(H,19,21)(H,20,25,26).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 450.57 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24562967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).