(5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide

C17H16ClN3O2S2 — CID 2452666

IUPAC(5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@@H](c2cccs2)[C@@H]1C(=O)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C17H16ClN3O2S2/c1-9-14(15(21-17(24)19-9)13-4-3-7-25-13)16(22)20-11-6-5-10(18)8-12(11)23-2/h3-8,14-15H,1H2,2H3,(H,20,22)(H2,19,21,24)/t14-,15+/m1/s1
InChIKeyOKXXIULBSRLMJO-CABCVRRESA-N
MW393.92 g/mol
LogP3.70
Rot. Bonds4

About (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide

(5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 2452666) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
PubChem CID2452666
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name(5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@@H](c2cccs2)[C@@H]1C(=O)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C17H16ClN3O2S2/c1-9-14(15(21-17(24)19-9)13-4-3-7-25-13)16(22)20-11-6-5-10(18)8-12(11)23-2/h3-8,14-15H,1H2,2H3,(H,20,22)(H2,19,21,24)/t14-,15+/m1/s1
InChIKeyOKXXIULBSRLMJO-CABCVRRESA-N
XLogP3.70
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide
CID 2228326
methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2217437
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1370598
(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654505
(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
CID 2377645
(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2295183
(4R)-N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989846
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2138725
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850
ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
CID 2240707

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide (CID 2452666) is (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@@H](c2cccs2)[C@@H]1C(=O)Nc1ccc(Cl)cc1OC.
What is the InChIKey of (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is OKXXIULBSRLMJO-CABCVRRESA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-9-14(15(21-17(24)19-9)13-4-3-7-25-13)16(22)20-11-6-5-10(18)8-12(11)23-2/h3-8,14-15H,1H2,2H3,(H,20,22)(H2,19,21,24)/t14-,15+/m1/s1.
What are the key properties of (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
(5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-N-(4-chloro-2-methoxyphenyl)-4-methylidene-2-sulfanylidene-6-thiophen-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2452666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).