2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide

C27H27N3O5S — CID 6234822

IUPAC2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H27N3O5S/c1-4-35-20-13-11-19(12-14-20)28-26(32)21-7-5-6-8-22(21)29-27(36)30-25(31)16-10-18-9-15-23(33-2)24(17-18)34-3/h5-17H,4H2,1-3H3,(H,28,32)(H2,29,30,31,36)/b16-10+
InChIKeyHQHPWSPCWOUGEU-MHWRWJLKSA-N
MW505.60 g/mol
LogP4.88
Rot. Bonds9

About 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide

2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide (PubChem CID 6234822) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
PubChem CID6234822
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H27N3O5S/c1-4-35-20-13-11-19(12-14-20)28-26(32)21-7-5-6-8-22(21)29-27(36)30-25(31)16-10-18-9-15-23(33-2)24(17-18)34-3/h5-17H,4H2,1-3H3,(H,28,32)(H2,29,30,31,36)/b16-10+
InChIKeyHQHPWSPCWOUGEU-MHWRWJLKSA-N
XLogP4.88
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6234826
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935268
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 17195477
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-(3-methylphenyl)benzamide
CID 76859483
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide (CID 6234822) is 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is HQHPWSPCWOUGEU-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-4-35-20-13-11-19(12-14-20)28-26(32)21-7-5-6-8-22(21)29-27(36)30-25(31)16-10-18-9-15-23(33-2)24(17-18)34-3/h5-17H,4H2,1-3H3,(H,28,32)(H2,29,30,31,36)/b16-10+.
What are the key properties of 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 505.60 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 6234822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).