(E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H30N4O4S — CID 118181227

IUPAC(E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(CC(C)C)NC(=S)Nc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C23H30N4O4S/c1-15(2)11-20(27-23(32)25-17-7-6-10-24-14-17)26-21(28)9-8-16-12-18(29-3)22(31-5)19(13-16)30-4/h6-10,12-15,20H,11H2,1-5H3,(H,26,28)(H2,25,27,32)/b9-8+
InChIKeyONBRRONSBZEIRL-CMDGGOBGSA-N
MW458.58 g/mol
LogP3.60
Rot. Bonds10

About (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 118181227) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID118181227
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name(E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(CC(C)C)NC(=S)Nc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C23H30N4O4S/c1-15(2)11-20(27-23(32)25-17-7-6-10-24-14-17)26-21(28)9-8-16-12-18(29-3)22(31-5)19(13-16)30-4/h6-10,12-15,20H,11H2,1-5H3,(H,26,28)(H2,25,27,32)/b9-8+
InChIKeyONBRRONSBZEIRL-CMDGGOBGSA-N
XLogP3.60
TPSA93.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 118181227) is (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC(CC(C)C)NC(=S)Nc2cccnc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ONBRRONSBZEIRL-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-15(2)11-20(27-23(32)25-17-7-6-10-24-14-17)26-21(28)9-8-16-12-18(29-3)22(31-5)19(13-16)30-4/h6-10,12-15,20H,11H2,1-5H3,(H,26,28)(H2,25,27,32)/b9-8+.
What are the key properties of (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 458.58 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 118181227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).