3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

C15H13Br2NO3S2 — CID 135452862

IUPAC3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3cc(Br)c(Br)s3)C2)c(=O)o1
InChIInChI=1S/C15H13Br2NO3S2/c1-7-4-10(19)13(15(20)21-7)9-6-11(22-3-2-18-9)12-5-8(16)14(17)23-12/h4-5,11,19H,2-3,6H2,1H3
InChIKeyIHDNXFNRLIVRGU-UHFFFAOYSA-N
MW479.22 g/mol
LogP4.91
Rot. Bonds2

About 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135452862) has the molecular formula C15H13Br2NO3S2 and a molecular weight of 479.22 g/mol. Its IUPAC name is 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135452862
Molecular FormulaC15H13Br2NO3S2
Molecular Weight479.22 g/mol
Exact Mass476.87
IUPAC Name3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3cc(Br)c(Br)s3)C2)c(=O)o1
InChIInChI=1S/C15H13Br2NO3S2/c1-7-4-10(19)13(15(20)21-7)9-6-11(22-3-2-18-9)12-5-8(16)14(17)23-12/h4-5,11,19H,2-3,6H2,1H3
InChIKeyIHDNXFNRLIVRGU-UHFFFAOYSA-N
XLogP4.91
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.22
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 135452862) is 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=NCCSC(c3cc(Br)c(Br)s3)C2)c(=O)o1.
What is the InChIKey of 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is IHDNXFNRLIVRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3S2/c1-7-4-10(19)13(15(20)21-7)9-6-11(22-3-2-18-9)12-5-8(16)14(17)23-12/h4-5,11,19H,2-3,6H2,1H3.
What are the key properties of 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 479.22 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135452862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).