(5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C16H11ClN2O3S — CID 2187442

IUPAC(5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C16H11ClN2O3S/c17-13-6-2-1-4-10(13)9-19-15(21)12(14(20)18-16(19)22)8-11-5-3-7-23-11/h1-8H,9H2,(H,18,20,22)/b12-8+
InChIKeyCXDUWZWIBRRFLV-XYOKQWHBSA-N
MW346.80 g/mol
LogP3.06
Rot. Bonds3

About (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 2187442) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID2187442
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name(5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C16H11ClN2O3S/c17-13-6-2-1-4-10(13)9-19-15(21)12(14(20)18-16(19)22)8-11-5-3-7-23-11/h1-8H,9H2,(H,18,20,22)/b12-8+
InChIKeyCXDUWZWIBRRFLV-XYOKQWHBSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-1-[(2,4-dichlorophenyl)methyl]-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 168282791
(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5418979
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-(thiophen-2-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5415620
N5-(4-chlorobenzoyl)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide
CID 2806309
3-(2-chlorophenyl)-N-(2-thienylmethyl)acrylamide
CID 896676
US10710967, Example 4
CID 155883231
US10710967, Example 26
CID 155883251
US10710967, Example 33
CID 155883257
N-(2-chlorobenzyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 1343422
3-[(3-Chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278768
3-[(2-Chlorophenyl)methyl]-8-(3-methylthiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276869
3-[(4-Chlorophenyl)methyl]-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278769

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 2187442) is (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is CXDUWZWIBRRFLV-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-13-6-2-1-4-10(13)9-19-15(21)12(14(20)18-16(19)22)8-11-5-3-7-23-11/h1-8H,9H2,(H,18,20,22)/b12-8+.
What are the key properties of (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 346.80 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2187442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).