N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide

C20H29N3OS2 — CID 126690471

IUPACN-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide
SMILESC=C/C(CC)=C(S)\C=C(\C)CNC(=O)c1csc(/C(N)=N/CCC)c1C
InChIInChI=1S/C20H29N3OS2/c1-6-9-22-19(21)18-14(5)16(12-26-18)20(24)23-11-13(4)10-17(25)15(7-2)8-3/h7,10,12,25H,2,6,8-9,11H2,1,3-5H3,(H2,21,22)(H,23,24)/b13-10-,17-15-
InChIKeyZMIMLDOZACFMQE-WQTULGNZSA-N
MW391.61 g/mol
LogP4.63
Rot. Bonds9

About N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide

N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide (PubChem CID 126690471) has the molecular formula C20H29N3OS2 and a molecular weight of 391.61 g/mol. Its IUPAC name is N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide
PubChem CID126690471
Molecular FormulaC20H29N3OS2
Molecular Weight391.61 g/mol
Exact Mass391.18
IUPAC NameN-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide
SMILESC=C/C(CC)=C(S)\C=C(\C)CNC(=O)c1csc(/C(N)=N/CCC)c1C
InChIInChI=1S/C20H29N3OS2/c1-6-9-22-19(21)18-14(5)16(12-26-18)20(24)23-11-13(4)10-17(25)15(7-2)8-3/h7,10,12,25H,2,6,8-9,11H2,1,3-5H3,(H2,21,22)(H,23,24)/b13-10-,17-15-
InChIKeyZMIMLDOZACFMQE-WQTULGNZSA-N
XLogP4.63
TPSA67.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.61
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide?
The IUPAC name of N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide (CID 126690471) is N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide?
The canonical SMILES for N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide is C=C/C(CC)=C(S)\C=C(\C)CNC(=O)c1csc(/C(N)=N/CCC)c1C.
What is the InChIKey of N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide?
The InChIKey is ZMIMLDOZACFMQE-WQTULGNZSA-N. The full InChI is InChI=1S/C20H29N3OS2/c1-6-9-22-19(21)18-14(5)16(12-26-18)20(24)23-11-13(4)10-17(25)15(7-2)8-3/h7,10,12,25H,2,6,8-9,11H2,1,3-5H3,(H2,21,22)(H,23,24)/b13-10-,17-15-.
What are the key properties of N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide?
N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide has a molecular weight of 391.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-5-ethyl-2-methyl-4-sulfanylhepta-2,4,6-trienyl]-4-methyl-5-(N'-propylcarbamimidoyl)thiophene-3-carboxamide is sourced from PubChem (CID 126690471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).