N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride

C18H23ClN2OS2 — CID 120649315

IUPACN-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
SMILESCl.NCCCN(Cc1ccccc1)C(=O)C1SCCc2sccc21
InChIInChI=1S/C18H22N2OS2.ClH/c19-9-4-10-20(13-14-5-2-1-3-6-14)18(21)17-15-7-11-22-16(15)8-12-23-17;/h1-3,5-7,11,17H,4,8-10,12-13,19H2;1H
InChIKeyABCOAILTAYLYKW-UHFFFAOYSA-N
MW382.98 g/mol
LogP3.88
Rot. Bonds6

About N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride (PubChem CID 120649315) has the molecular formula C18H23ClN2OS2 and a molecular weight of 382.98 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
PubChem CID120649315
Molecular FormulaC18H23ClN2OS2
Molecular Weight382.98 g/mol
Exact Mass382.09
IUPAC NameN-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
SMILESCl.NCCCN(Cc1ccccc1)C(=O)C1SCCc2sccc21
InChIInChI=1S/C18H22N2OS2.ClH/c19-9-4-10-20(13-14-5-2-1-3-6-14)18(21)17-15-7-11-22-16(15)8-12-23-17;/h1-3,5-7,11,17H,4,8-10,12-13,19H2;1H
InChIKeyABCOAILTAYLYKW-UHFFFAOYSA-N
XLogP3.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.98
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride (CID 120649315) is N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride is Cl.NCCCN(Cc1ccccc1)C(=O)C1SCCc2sccc21.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride?
The InChIKey is ABCOAILTAYLYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2.ClH/c19-9-4-10-20(13-14-5-2-1-3-6-14)18(21)17-15-7-11-22-16(15)8-12-23-17;/h1-3,5-7,11,17H,4,8-10,12-13,19H2;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride has a molecular weight of 382.98 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride is sourced from PubChem (CID 120649315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).