N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide

C18H16N2O5S — CID 168539388

IUPACN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide
SMILESCC1(C)OC(=O)C(=CNc2cccc(NC(=O)c3cccs3)c2)C(=O)O1
InChIInChI=1S/C18H16N2O5S/c1-18(2)24-16(22)13(17(23)25-18)10-19-11-5-3-6-12(9-11)20-15(21)14-7-4-8-26-14/h3-10,19H,1-2H3,(H,20,21)
InChIKeySUDVWQMECPDZOJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.13
Rot. Bonds4

About N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide (PubChem CID 168539388) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide
PubChem CID168539388
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide
SMILESCC1(C)OC(=O)C(=CNc2cccc(NC(=O)c3cccs3)c2)C(=O)O1
InChIInChI=1S/C18H16N2O5S/c1-18(2)24-16(22)13(17(23)25-18)10-19-11-5-3-6-12(9-11)20-15(21)14-7-4-8-26-14/h3-10,19H,1-2H3,(H,20,21)
InChIKeySUDVWQMECPDZOJ-UHFFFAOYSA-N
XLogP3.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
4,5-dimethyl-N-[3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 86917121
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
N-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
N-[3-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl]thiophene-2-carboxamide
CID 51983587
N-[3-[(E)-3-hydroxyprop-1-enyl]phenyl]thiophene-2-carboxamide
CID 67712602
1-oxido-N-[3-(thiophene-2-carbonylamino)phenyl]pyridin-1-ium-3-carboxamide
CID 31518553
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520708
N-[3-(naphthalene-1-carbonylamino)phenyl]thiophene-2-carboxamide
CID 1273133
N-[3-(cyclobutanecarbonylamino)phenyl]thiophene-2-carboxamide
CID 31518537
N-[3-(methoxymethyl)phenyl]thiophene-2-carboxamide
CID 32638339
N-[3-(naphthalene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 1334806

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide (CID 168539388) is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide is CC1(C)OC(=O)C(=CNc2cccc(NC(=O)c3cccs3)c2)C(=O)O1.
What is the InChIKey of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is SUDVWQMECPDZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-18(2)24-16(22)13(17(23)25-18)10-19-11-5-3-6-12(9-11)20-15(21)14-7-4-8-26-14/h3-10,19H,1-2H3,(H,20,21).
What are the key properties of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide?
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 168539388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).