[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid

C11H10BrF2N5O3S — CID 174210878

IUPAC[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1nnn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C11H10BrF2N5O3S/c12-8-2-1-7(23-8)5-19-11(22)18(16-17-19)4-6(9(13)14)3-15-10(20)21/h1-2,15H,3-5H2,(H,20,21)
InChIKeyGSINBQOUEAWCFZ-UHFFFAOYSA-N
MW410.20 g/mol
LogP1.73
Rot. Bonds6

About [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid

[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (PubChem CID 174210878) has the molecular formula C11H10BrF2N5O3S and a molecular weight of 410.20 g/mol. Its IUPAC name is [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
PubChem CID174210878
Molecular FormulaC11H10BrF2N5O3S
Molecular Weight410.20 g/mol
Exact Mass408.97
IUPAC Name[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1nnn(Cc2ccc(Br)s2)c1=O)=C(F)F
InChIInChI=1S/C11H10BrF2N5O3S/c12-8-2-1-7(23-8)5-19-11(22)18(16-17-19)4-6(9(13)14)3-15-10(20)21/h1-2,15H,3-5H2,(H,20,21)
InChIKeyGSINBQOUEAWCFZ-UHFFFAOYSA-N
XLogP1.73
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (CID 174210878) is [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is O=C(O)NCC(Cn1nnn(Cc2ccc(Br)s2)c1=O)=C(F)F.
What is the InChIKey of [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The InChIKey is GSINBQOUEAWCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N5O3S/c12-8-2-1-7(23-8)5-19-11(22)18(16-17-19)4-6(9(13)14)3-15-10(20)21/h1-2,15H,3-5H2,(H,20,21).
What are the key properties of [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid has a molecular weight of 410.20 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 174210878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).