4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C18H14N6O2S2 — CID 40719505

IUPAC4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc1N
InChIInChI=1S/C18H14N6O2S2/c19-8-11-9-21-18(22-17(11)20)28-10-16(25)24-13(14-3-1-5-26-14)7-12(23-24)15-4-2-6-27-15/h1-6,9,13H,7,10H2,(H2,20,21,22)/t13-/m0/s1
InChIKeyNUUAKJKKVYLCLD-ZDUSSCGKSA-N
MW410.48 g/mol
LogP3.05
Rot. Bonds5

About 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 40719505) has the molecular formula C18H14N6O2S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID40719505
Molecular FormulaC18H14N6O2S2
Molecular Weight410.48 g/mol
Exact Mass410.06
IUPAC Name4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc1N
InChIInChI=1S/C18H14N6O2S2/c19-8-11-9-21-18(22-17(11)20)28-10-16(25)24-13(14-3-1-5-26-14)7-12(23-24)15-4-2-6-27-15/h1-6,9,13H,7,10H2,(H2,20,21,22)/t13-/m0/s1
InChIKeyNUUAKJKKVYLCLD-ZDUSSCGKSA-N
XLogP3.05
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 26450734
2-(2-fluorophenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16520332
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 40716500
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 16525280
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16587875
2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 166392301
1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 40860933
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40789919
ethyl 4-amino-2-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 71904889

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 40719505) is 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is N#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc1N.
What is the InChIKey of 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is NUUAKJKKVYLCLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H14N6O2S2/c19-8-11-9-21-18(22-17(11)20)28-10-16(25)24-13(14-3-1-5-26-14)7-12(23-24)15-4-2-6-27-15/h1-6,9,13H,7,10H2,(H2,20,21,22)/t13-/m0/s1.
What are the key properties of 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 40719505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).