2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine

C25H23N5OS2 — CID 140975574

IUPAC2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine
SMILESC1=CC(SN2C(c3ccc[nH]3)C(c3cccs3)=C(c3ccco3)N2c2ncccn2)CCC1
InChIInChI=1S/C25H23N5OS2/c1-2-8-18(9-3-1)33-30-23(19-10-4-13-26-19)22(21-12-6-17-32-21)24(20-11-5-16-31-20)29(30)25-27-14-7-15-28-25/h2,4-8,10-18,23,26H,1,3,9H2
InChIKeyWOTDPTDKHLSNTL-UHFFFAOYSA-N
MW473.63 g/mol
LogP6.56
Rot. Bonds6

About 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine

2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine (PubChem CID 140975574) has the molecular formula C25H23N5OS2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine
PubChem CID140975574
Molecular FormulaC25H23N5OS2
Molecular Weight473.63 g/mol
Exact Mass473.13
IUPAC Name2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine
SMILESC1=CC(SN2C(c3ccc[nH]3)C(c3cccs3)=C(c3ccco3)N2c2ncccn2)CCC1
InChIInChI=1S/C25H23N5OS2/c1-2-8-18(9-3-1)33-30-23(19-10-4-13-26-19)22(21-12-6-17-32-21)24(20-11-5-16-31-20)29(30)25-27-14-7-15-28-25/h2,4-8,10-18,23,26H,1,3,9H2
InChIKeyWOTDPTDKHLSNTL-UHFFFAOYSA-N
XLogP6.56
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

Furan-2-ylmethyl-[(1-phenethyl-1H-tetrazol-5-yl)-pyridin-2-yl-methyl]-thiophen-2-ylmethyl-amine
CID 650607
[(1-tert-Butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-furan-2-ylmethyl-pyridin-3-ylmethyl-amine
CID 3193666
3-cyclopentyl-2-(furan-2-yl)-N-(2-thiophen-2-ylethyl)imidazo[4,5-b]pyridin-7-amine
CID 162654840
1-cyclopentyl-2-(furan-2-yl)-N-(2-thiophen-2-ylethyl)imidazo[4,5-c]pyridin-4-amine
CID 162655510
1-(1-benzyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 3193670
N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 3193667
1-(1-cyclopentyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 3193668
1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
CID 3229348
N-(furan-2-ylmethyl)-2-methyl-6-(5-thiophen-2-yl-3-pyridinyl)pyrimidin-4-amine
CID 3649040
N-(3-{[(4,6-Dimethylpyrimidin-2-YL)amino](pyridin-2-YL)methyl}-5-methylthiophen-2-YL)furan-2-carboxamide
CID 46740891
(2-furylmethyl)(1H-imidazol-4-ylmethyl)(3-thienylmethyl)amine
CID 46990875
N-(furan-2-ylmethyl)-2-thiophen-2-ylimidazo[1,2-a]pyrazin-3-amine
CID 95802609

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine?
The IUPAC name of 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine (CID 140975574) is 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine is C1=CC(SN2C(c3ccc[nH]3)C(c3cccs3)=C(c3ccco3)N2c2ncccn2)CCC1.
What is the InChIKey of 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine?
The InChIKey is WOTDPTDKHLSNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS2/c1-2-8-18(9-3-1)33-30-23(19-10-4-13-26-19)22(21-12-6-17-32-21)24(20-11-5-16-31-20)29(30)25-27-14-7-15-28-25/h2,4-8,10-18,23,26H,1,3,9H2.
What are the key properties of 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine?
2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine has a molecular weight of 473.63 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohex-2-en-1-ylsulfanyl-5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-3H-pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 140975574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).