N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C14H20ClNOS2 — CID 114008438

IUPACN-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCCCCCCCl)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H20ClNOS2/c15-6-3-1-2-4-7-16-14(17)13-9-11-10-18-8-5-12(11)19-13/h9H,1-8,10H2,(H,16,17)
InChIKeyYMJCBOOYOXOTBH-UHFFFAOYSA-N
MW317.91 g/mol
LogP4.07
Rot. Bonds7

About N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 114008438) has the molecular formula C14H20ClNOS2 and a molecular weight of 317.91 g/mol. Its IUPAC name is N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID114008438
Molecular FormulaC14H20ClNOS2
Molecular Weight317.91 g/mol
Exact Mass317.07
IUPAC NameN-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCCCCCCCl)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H20ClNOS2/c15-6-3-1-2-4-7-16-14(17)13-9-11-10-18-8-5-12(11)19-13/h9H,1-8,10H2,(H,16,17)
InChIKeyYMJCBOOYOXOTBH-UHFFFAOYSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 106307464
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 107486709
N-(2-piperidin-4-yloxyethyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266937
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
N-(3,3-difluoro-2-hydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103770045
N-[1-(chloromethyl)cyclopentyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114300741
N-[(2-chlorocyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114301654
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
N-[(4-bromophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709060
N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114305649

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 114008438) is N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is O=C(NCCCCCCCl)c1cc2c(s1)CCSC2.
What is the InChIKey of N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is YMJCBOOYOXOTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS2/c15-6-3-1-2-4-7-16-14(17)13-9-11-10-18-8-5-12(11)19-13/h9H,1-8,10H2,(H,16,17).
What are the key properties of N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 317.91 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 114008438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).