N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine

C17H15NOS2 — CID 43788589

IUPACN-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
SMILESc1csc(C(Nc2ccc3c(c2)CCO3)c2cccs2)c1
InChIInChI=1S/C17H15NOS2/c1-3-15(20-9-1)17(16-4-2-10-21-16)18-13-5-6-14-12(11-13)7-8-19-14/h1-6,9-11,17-18H,7-8H2
InChIKeyCQRGJPJPOAXQFM-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.95
Rot. Bonds4

About N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine

N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 43788589) has the molecular formula C17H15NOS2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
PubChem CID43788589
Molecular FormulaC17H15NOS2
Molecular Weight313.45 g/mol
Exact Mass313.06
IUPAC NameN-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
SMILESc1csc(C(Nc2ccc3c(c2)CCO3)c2cccs2)c1
InChIInChI=1S/C17H15NOS2/c1-3-15(20-9-1)17(16-4-2-10-21-16)18-13-5-6-14-12(11-13)7-8-19-14/h1-6,9-11,17-18H,7-8H2
InChIKeyCQRGJPJPOAXQFM-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(S)-2,3-dihydro-1-benzofuran-5-yl(thiophen-2-yl)methanamine
CID 171202497
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-thiophen-2-ylethanamine
CID 81398895
N-(dithiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43781971
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788599
N-[cyclopropyl(phenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 61313159
N-[1-(4-ethylphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732589
(2R)-2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-phenylacetamide
CID 35626827
N-undecan-6-yl-2,3-dihydro-1-benzofuran-5-amine
CID 43788575
N-[1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732693
N-[1-(4-methoxyphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732686
N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 63654803

Frequently Asked Questions

What is the IUPAC name of N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine (CID 43788589) is N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine is c1csc(C(Nc2ccc3c(c2)CCO3)c2cccs2)c1.
What is the InChIKey of N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is CQRGJPJPOAXQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS2/c1-3-15(20-9-1)17(16-4-2-10-21-16)18-13-5-6-14-12(11-13)7-8-19-14/h1-6,9-11,17-18H,7-8H2.
What are the key properties of N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 313.45 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dithiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 43788589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).