2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile

C21H22N4O2S2 — CID 988444

IUPAC2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile
SMILESCCCc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(C)C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C21H22N4O2S2/c1-6-7-17-12(3)16(10-22)20(29-17)25-11(2)8-14(13(25)4)9-15-18(26)23-21(28)24(5)19(15)27/h8-9H,6-7H2,1-5H3,(H,23,26,28)/b15-9-
InChIKeyIYGLZYCOAJKEAF-DHDCSXOGSA-N
MW426.57 g/mol
LogP3.54
Rot. Bonds4

About 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile

2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile (PubChem CID 988444) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile
PubChem CID988444
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile
SMILESCCCc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(C)C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C21H22N4O2S2/c1-6-7-17-12(3)16(10-22)20(29-17)25-11(2)8-14(13(25)4)9-15-18(26)23-21(28)24(5)19(15)27/h8-9H,6-7H2,1-5H3,(H,23,26,28)/b15-9-
InChIKeyIYGLZYCOAJKEAF-DHDCSXOGSA-N
XLogP3.54
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile?
The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile (CID 988444) is 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile?
The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile is CCCc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(C)C3=O)c2C)c(C#N)c1C.
What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile?
The InChIKey is IYGLZYCOAJKEAF-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-6-7-17-12(3)16(10-22)20(29-17)25-11(2)8-14(13(25)4)9-15-18(26)23-21(28)24(5)19(15)27/h8-9H,6-7H2,1-5H3,(H,23,26,28)/b15-9-.
What are the key properties of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile?
2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile has a molecular weight of 426.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4-methyl-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 988444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).