(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

C15H14ClN3O2 — CID 94813008

IUPAC(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#CCCN(CCC#N)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C15H14ClN3O2/c16-12-3-4-13-11(9-12)10-14(21-13)15(20)19(7-1-5-17)8-2-6-18/h3-4,9,14H,1-2,7-8,10H2/t14-/m0/s1
InChIKeyFESKIDDULZQMAA-AWEZNQCLSA-N
MW303.75 g/mol
LogP2.30
Rot. Bonds5

About (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 94813008) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID94813008
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#CCCN(CCC#N)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C15H14ClN3O2/c16-12-3-4-13-11(9-12)10-14(21-13)15(20)19(7-1-5-17)8-2-6-18/h3-4,9,14H,1-2,7-8,10H2/t14-/m0/s1
InChIKeyFESKIDDULZQMAA-AWEZNQCLSA-N
XLogP2.30
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95157077
(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94823023
N-(2-cyanoethyl)-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 54992715
5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
(2R)-5-chloro-N-(4-cyanophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26689499
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315
(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37005184
5-chloro-N-ethyl-N-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090415
methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
CID 60779368
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488373
5-chloro-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46442210

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 94813008) is (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide is N#CCCN(CCC#N)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is FESKIDDULZQMAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-12-3-4-13-11(9-12)10-14(21-13)15(20)19(7-1-5-17)8-2-6-18/h3-4,9,14H,1-2,7-8,10H2/t14-/m0/s1.
What are the key properties of (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 94813008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).