N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H21NOS — CID 6623141

IUPACN-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C14H21NOS/c1-10(2)7-8-15-14(16)12-9-17-13-6-4-3-5-11(12)13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyVSKANSWEXLIEIW-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.40
Rot. Bonds4

About N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6623141) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6623141
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C14H21NOS/c1-10(2)7-8-15-14(16)12-9-17-13-6-4-3-5-11(12)13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyVSKANSWEXLIEIW-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6623141) is N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)CCNC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VSKANSWEXLIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10(2)7-8-15-14(16)12-9-17-13-6-4-3-5-11(12)13/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 251.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6623141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).