N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C22H20Cl2N4O3S2 — CID 3466680

IUPACN-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C22H20Cl2N4O3S2/c1-9-6-7-11-14(8-9)33-21(16(11)19(25)29)27-22(32)26-20(30)15-10(2)31-28-18(15)17-12(23)4-3-5-13(17)24/h3-5,9H,6-8H2,1-2H3,(H2,25,29)(H2,26,27,30,32)
InChIKeyLSOSVMXSOIGCSF-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.37
Rot. Bonds4

About N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3466680) has the molecular formula C22H20Cl2N4O3S2 and a molecular weight of 523.47 g/mol. Its IUPAC name is N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID3466680
Molecular FormulaC22H20Cl2N4O3S2
Molecular Weight523.47 g/mol
Exact Mass522.04
IUPAC NameN-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C22H20Cl2N4O3S2/c1-9-6-7-11-14(8-9)33-21(16(11)19(25)29)27-22(32)26-20(30)15-10(2)31-28-18(15)17-12(23)4-3-5-13(17)24/h3-5,9H,6-8H2,1-2H3,(H2,25,29)(H2,26,27,30,32)
InChIKeyLSOSVMXSOIGCSF-UHFFFAOYSA-N
XLogP5.37
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 3466680) is N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is LSOSVMXSOIGCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3S2/c1-9-6-7-11-14(8-9)33-21(16(11)19(25)29)27-22(32)26-20(30)15-10(2)31-28-18(15)17-12(23)4-3-5-13(17)24/h3-5,9H,6-8H2,1-2H3,(H2,25,29)(H2,26,27,30,32).
What are the key properties of N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 523.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3466680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).