2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide

C20H18N2O3S — CID 27668240

IUPAC2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)/C=C/c2ccc(-c3ccccc3)s2)c(C)o1
InChIInChI=1S/C20H18N2O3S/c1-13-12-17(14(2)25-13)20(24)22-21-19(23)11-9-16-8-10-18(26-16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,23)(H,22,24)/b11-9+
InChIKeyCLLDTLLKMICCFL-PKNBQFBNSA-N
MW366.44 g/mol
LogP4.10
Rot. Bonds4

About 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide

2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide (PubChem CID 27668240) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide.

Molecular Properties

Compound Name2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide
PubChem CID27668240
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)/C=C/c2ccc(-c3ccccc3)s2)c(C)o1
InChIInChI=1S/C20H18N2O3S/c1-13-12-17(14(2)25-13)20(24)22-21-19(23)11-9-16-8-10-18(26-16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,23)(H,22,24)/b11-9+
InChIKeyCLLDTLLKMICCFL-PKNBQFBNSA-N
XLogP4.10
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide?
The IUPAC name of 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide (CID 27668240) is 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide.
What is the SMILES notation for 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide?
The canonical SMILES for 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)/C=C/c2ccc(-c3ccccc3)s2)c(C)o1.
What is the InChIKey of 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide?
The InChIKey is CLLDTLLKMICCFL-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-12-17(14(2)25-13)20(24)22-21-19(23)11-9-16-8-10-18(26-16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,23)(H,22,24)/b11-9+.
What are the key properties of 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide?
2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide has a molecular weight of 366.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide is sourced from PubChem (CID 27668240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).