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

C15H20BrNOS2 — CID 114317282

IUPACN-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H20BrNOS2/c16-7-10-2-1-3-11(10)8-17-15(18)14-6-12-9-19-5-4-13(12)20-14/h6,10-11H,1-5,7-9H2,(H,17,18)
InChIKeyHRVGFCKRBMMLCK-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.08
Rot. Bonds4

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

N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 114317282) has the molecular formula C15H20BrNOS2 and a molecular weight of 374.37 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID114317282
Molecular FormulaC15H20BrNOS2
Molecular Weight374.37 g/mol
Exact Mass373.02
IUPAC NameN-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H20BrNOS2/c16-7-10-2-1-3-11(10)8-17-15(18)14-6-12-9-19-5-4-13(12)20-14/h6,10-11H,1-5,7-9H2,(H,17,18)
InChIKeyHRVGFCKRBMMLCK-UHFFFAOYSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(bromomethyl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114317527
N-[(2-chlorocyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114301654
4,5-dibromo-N-[[2-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 113276196
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
N-(2-aminocyclohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261131
N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 106307464
N-(2-bromo-3-methoxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113274560
N-[(5-bromo-2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80712161
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
N-[(4-bromophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709060
N-(2-piperidin-4-yloxyethyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266937
N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114008438

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 114317282) is N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is O=C(NCC1CCCC1CBr)c1cc2c(s1)CCSC2.
What is the InChIKey of N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is HRVGFCKRBMMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS2/c16-7-10-2-1-3-11(10)8-17-15(18)14-6-12-9-19-5-4-13(12)20-14/h6,10-11H,1-5,7-9H2,(H,17,18).
What are the key properties of N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 374.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 114317282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).