N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide

C20H18ClN3O3S — CID 15988645

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)c2C(N)=O)C1
InChIInChI=1S/C20H18ClN3O3S/c1-10-5-6-13-16(7-10)28-20(17(13)18(22)25)23-19(26)14-9-15(27-24-14)11-3-2-4-12(21)8-11/h2-4,8-10H,5-7H2,1H3,(H2,22,25)(H,23,26)
InChIKeyMRALUQRUTCMZAU-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.53
Rot. Bonds4

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

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 15988645) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID15988645
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)c2C(N)=O)C1
InChIInChI=1S/C20H18ClN3O3S/c1-10-5-6-13-16(7-10)28-20(17(13)18(22)25)23-19(26)14-9-15(27-24-14)11-3-2-4-12(21)8-11/h2-4,8-10H,5-7H2,1H3,(H2,22,25)(H,23,26)
InChIKeyMRALUQRUTCMZAU-UHFFFAOYSA-N
XLogP4.53
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide (CID 15988645) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide is CC1CCc2c(sc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is MRALUQRUTCMZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-10-5-6-13-16(7-10)28-20(17(13)18(22)25)23-19(26)14-9-15(27-24-14)11-3-2-4-12(21)8-11/h2-4,8-10H,5-7H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).