N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide

C19H19Cl2NOS — CID 1298654

IUPACN-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C19H19Cl2NOS/c20-13-1-2-14-15(8-13)24-18(16(14)21)19(23)22-17-11-4-9-3-10(6-11)7-12(17)5-9/h1-2,8-12,17H,3-7H2,(H,22,23)
InChIKeyMRUAAHTYSACBRU-UHFFFAOYSA-N
MW380.34 g/mol
LogP5.76
Rot. Bonds2

About N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide

N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 1298654) has the molecular formula C19H19Cl2NOS and a molecular weight of 380.34 g/mol. Its IUPAC name is N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID1298654
Molecular FormulaC19H19Cl2NOS
Molecular Weight380.34 g/mol
Exact Mass379.06
IUPAC NameN-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C19H19Cl2NOS/c20-13-1-2-14-15(8-13)24-18(16(14)21)19(23)22-17-11-4-9-3-10(6-11)7-12(17)5-9/h1-2,8-12,17H,3-7H2,(H,22,23)
InChIKeyMRUAAHTYSACBRU-UHFFFAOYSA-N
XLogP5.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 1298654) is N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is MRUAAHTYSACBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NOS/c20-13-1-2-14-15(8-13)24-18(16(14)21)19(23)22-17-11-4-9-3-10(6-11)7-12(17)5-9/h1-2,8-12,17H,3-7H2,(H,22,23).
What are the key properties of N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 380.34 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1298654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).