(E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile

C24H29N5S — CID 153371505

IUPAC(E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile
SMILESC=c1cc(-c2ccc(/C=C(\C#N)SN)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1
InChIInChI=1S/C24H29N5S/c1-5-21(29-12-10-27(3)11-13-29)15-19-6-7-20(14-18(19)2)24-9-8-22(28(24)4)16-23(17-25)30-26/h5-9,14-16H,2,10-13,26H2,1,3-4H3/b19-15-,21-5-,23-16+
InChIKeyWTGPUDMHAXRREV-WAYVVEMPSA-N
MW419.60 g/mol
LogP2.51
Rot. Bonds5

About (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile

(E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile (PubChem CID 153371505) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile
PubChem CID153371505
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name(E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile
SMILESC=c1cc(-c2ccc(/C=C(\C#N)SN)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1
InChIInChI=1S/C24H29N5S/c1-5-21(29-12-10-27(3)11-13-29)15-19-6-7-20(14-18(19)2)24-9-8-22(28(24)4)16-23(17-25)30-26/h5-9,14-16H,2,10-13,26H2,1,3-4H3/b19-15-,21-5-,23-16+
InChIKeyWTGPUDMHAXRREV-WAYVVEMPSA-N
XLogP2.51
TPSA61.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile (CID 153371505) is (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile is C=c1cc(-c2ccc(/C=C(\C#N)SN)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1.
What is the InChIKey of (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is WTGPUDMHAXRREV-WAYVVEMPSA-N. The full InChI is InChI=1S/C24H29N5S/c1-5-21(29-12-10-27(3)11-13-29)15-19-6-7-20(14-18(19)2)24-9-8-22(28(24)4)16-23(17-25)30-26/h5-9,14-16H,2,10-13,26H2,1,3-4H3/b19-15-,21-5-,23-16+.
What are the key properties of (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile?
(E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 419.60 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-aminosulfanyl-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 153371505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).