N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C13H18ClNOS2 — CID 114305649

IUPACN-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(C)C(CCl)NC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H18ClNOS2/c1-8(2)10(6-14)15-13(16)12-5-9-7-17-4-3-11(9)18-12/h5,8,10H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyKXZSYLIVHVLNOQ-UHFFFAOYSA-N
MW303.88 g/mol
LogP3.53
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 114305649) has the molecular formula C13H18ClNOS2 and a molecular weight of 303.88 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID114305649
Molecular FormulaC13H18ClNOS2
Molecular Weight303.88 g/mol
Exact Mass303.05
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(C)C(CCl)NC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H18ClNOS2/c1-8(2)10(6-14)15-13(16)12-5-9-7-17-4-3-11(9)18-12/h5,8,10H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyKXZSYLIVHVLNOQ-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 53.53
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

(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 82854118
N-(1-amino-1-sulfanylidenebutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261986
N-(1-chloro-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106354632
N-(1-amino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261404
N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114008438
N-[1-(chloromethyl)cyclopentyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114300741
N-[1-(1H-pyrazol-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103856243
N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261150
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 79246957
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 114305649) is N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is CC(C)C(CCl)NC(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is KXZSYLIVHVLNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS2/c1-8(2)10(6-14)15-13(16)12-5-9-7-17-4-3-11(9)18-12/h5,8,10H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 303.88 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 114305649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).