N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H18N6O2S — CID 162663359

IUPACN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(-c2ccccc2)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1
InChIInChI=1S/C21H18N6O2S/c1-11-10-14(12-6-3-2-4-7-12)27-21(23-11)24-18(26-27)19(29)25-20-16(17(22)28)13-8-5-9-15(13)30-20/h2-4,6-7,10H,5,8-9H2,1H3,(H2,22,28)(H,25,29)
InChIKeySTZLIBFHVQGOLJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.00
Rot. Bonds4

About N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 162663359) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID162663359
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(-c2ccccc2)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1
InChIInChI=1S/C21H18N6O2S/c1-11-10-14(12-6-3-2-4-7-12)27-21(23-11)24-18(26-27)19(29)25-20-16(17(22)28)13-8-5-9-15(13)30-20/h2-4,6-7,10H,5,8-9H2,1H3,(H2,22,28)(H,25,29)
InChIKeySTZLIBFHVQGOLJ-UHFFFAOYSA-N
XLogP3.00
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 162663359) is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(-c2ccccc2)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1.
What is the InChIKey of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is STZLIBFHVQGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-11-10-14(12-6-3-2-4-7-12)27-21(23-11)24-18(26-27)19(29)25-20-16(17(22)28)13-8-5-9-15(13)30-20/h2-4,6-7,10H,5,8-9H2,1H3,(H2,22,28)(H,25,29).
What are the key properties of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 162663359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).