N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C19H24N2OS — CID 31416820

IUPACN-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCN(C)Cc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C19H24N2OS/c1-21(2)13-14-8-10-16(11-9-14)20-19(22)18-12-15-6-4-3-5-7-17(15)23-18/h8-12H,3-7,13H2,1-2H3,(H,20,22)
InChIKeyHDVGUNXETADROK-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.33
Rot. Bonds4

About N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 31416820) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID31416820
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCN(C)Cc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C19H24N2OS/c1-21(2)13-14-8-10-16(11-9-14)20-19(22)18-12-15-6-4-3-5-7-17(15)23-18/h8-12H,3-7,13H2,1-2H3,(H,20,22)
InChIKeyHDVGUNXETADROK-UHFFFAOYSA-N
XLogP4.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate
CID 56579842
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
N-[4-(2-chloroethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114299179
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid
CID 119252527
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 45435038
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 31416820) is N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CN(C)Cc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is HDVGUNXETADROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-21(2)13-14-8-10-16(11-9-14)20-19(22)18-12-15-6-4-3-5-7-17(15)23-18/h8-12H,3-7,13H2,1-2H3,(H,20,22).
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 31416820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).