N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide

C28H28N6O2S4 — CID 70074081

IUPACN-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide
SMILES[H]/N=C(\N)c1cc(NC(=O)/C=C/c2ccccc2)c(SC)s1.[H]/N=C(\N)c1cc(NC(=O)c2ccccc2)c(SC)s1
InChIInChI=1S/C15H15N3OS2.C13H13N3OS2/c1-20-15-11(9-12(21-15)14(16)17)18-13(19)8-7-10-5-3-2-4-6-10;1-18-13-9(7-10(19-13)11(14)15)16-12(17)8-5-3-2-4-6-8/h2-9H,1H3,(H3,16,17)(H,18,19);2-7H,1H3,(H3,14,15)(H,16,17)/b8-7+;
InChIKeyOXMYFSCPIWEMEU-USRGLUTNSA-N
MW608.84 g/mol
LogP6.41
Rot. Bonds9

About N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide

N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide (PubChem CID 70074081) has the molecular formula C28H28N6O2S4 and a molecular weight of 608.84 g/mol. Its IUPAC name is N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide
PubChem CID70074081
Molecular FormulaC28H28N6O2S4
Molecular Weight608.84 g/mol
Exact Mass608.12
IUPAC NameN-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide
SMILES[H]/N=C(\N)c1cc(NC(=O)/C=C/c2ccccc2)c(SC)s1.[H]/N=C(\N)c1cc(NC(=O)c2ccccc2)c(SC)s1
InChIInChI=1S/C15H15N3OS2.C13H13N3OS2/c1-20-15-11(9-12(21-15)14(16)17)18-13(19)8-7-10-5-3-2-4-6-10;1-18-13-9(7-10(19-13)11(14)15)16-12(17)8-5-3-2-4-6-8/h2-9H,1H3,(H3,16,17)(H,18,19);2-7H,1H3,(H3,14,15)(H,16,17)/b8-7+;
InChIKeyOXMYFSCPIWEMEU-USRGLUTNSA-N
XLogP6.41
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.84
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 52702481
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 121132013
N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 5032222
N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642597
N-[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2,5-dimethoxyphenyl]benzamide
CID 4642812
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
N-[2,4-dihydroxy-5-(3-phenylprop-2-enoylamino)phenyl]-3-phenylprop-2-enamide
CID 154425563
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide (CID 70074081) is N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide is [H]/N=C(\N)c1cc(NC(=O)/C=C/c2ccccc2)c(SC)s1.[H]/N=C(\N)c1cc(NC(=O)c2ccccc2)c(SC)s1.
What is the InChIKey of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide?
The InChIKey is OXMYFSCPIWEMEU-USRGLUTNSA-N. The full InChI is InChI=1S/C15H15N3OS2.C13H13N3OS2/c1-20-15-11(9-12(21-15)14(16)17)18-13(19)8-7-10-5-3-2-4-6-10;1-18-13-9(7-10(19-13)11(14)15)16-12(17)8-5-3-2-4-6-8/h2-9H,1H3,(H3,16,17)(H,18,19);2-7H,1H3,(H3,14,15)(H,16,17)/b8-7+;.
What are the key properties of N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide?
N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide has a molecular weight of 608.84 g/mol, XLogP of 6.41, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 70074081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).