(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate

C20H16ClNO6S — CID 18226937

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESO=C(Nc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)s1)c1ccco1
InChIInChI=1S/C20H16ClNO6S/c21-13-9-12(10-15-18(13)27-8-2-7-26-15)11-28-20(24)16-4-5-17(29-16)22-19(23)14-3-1-6-25-14/h1,3-6,9-10H,2,7-8,11H2,(H,22,23)
InChIKeyZENKCSVCEORBFZ-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.77
Rot. Bonds5

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 18226937) has the molecular formula C20H16ClNO6S and a molecular weight of 433.87 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
PubChem CID18226937
Molecular FormulaC20H16ClNO6S
Molecular Weight433.87 g/mol
Exact Mass433.04
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESO=C(Nc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)s1)c1ccco1
InChIInChI=1S/C20H16ClNO6S/c21-13-9-12(10-15-18(13)27-8-2-7-26-15)11-28-20(24)16-4-5-17(29-16)22-19(23)14-3-1-6-25-14/h1,3-6,9-10H,2,7-8,11H2,(H,22,23)
InChIKeyZENKCSVCEORBFZ-UHFFFAOYSA-N
XLogP4.77
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 55512143
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219375
(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219418
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31739473
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
CID 8748501
N-[5-[[(2-chlorobenzoyl)amino]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51330523
N-[5-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 31305744
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219335

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate (CID 18226937) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate is O=C(Nc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)s1)c1ccco1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is ZENKCSVCEORBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO6S/c21-13-9-12(10-15-18(13)27-8-2-7-26-15)11-28-20(24)16-4-5-17(29-16)22-19(23)14-3-1-6-25-14/h1,3-6,9-10H,2,7-8,11H2,(H,22,23).
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 433.87 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 18226937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).