bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile

C12H13NO4S — CID 161427300

IUPACbis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile
SMILESCCCc1c(C#N)csc1CC.O=C=O.O=C=O
InChIInChI=1S/C10H13NS.2CO2/c1-3-5-9-8(6-11)7-12-10(9)4-2;2*2-1-3/h7H,3-5H2,1-2H3;;
InChIKeyVXNMPQBJIJJCRP-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.97
Rot. Bonds3

About bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile

bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile (PubChem CID 161427300) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile.

Molecular Properties

Compound Namebis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile
PubChem CID161427300
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namebis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile
SMILESCCCc1c(C#N)csc1CC.O=C=O.O=C=O
InChIInChI=1S/C10H13NS.2CO2/c1-3-5-9-8(6-11)7-12-10(9)4-2;2*2-1-3/h7H,3-5H2,1-2H3;;
InChIKeyVXNMPQBJIJJCRP-UHFFFAOYSA-N
XLogP1.97
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
4-amino-6-methyl-5-propylpyridine-3-carbonitrile
CID 170229484
2,3,4-triethylbenzonitrile
CID 22750758
5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 174921160
2-tributylstannylthiophene-3,4-dicarbonitrile
CID 66927436
7-ethyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
CID 58612187
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
CID 130971755
2-amino-5-butyl-4-propylthiophene-3-carbonitrile
CID 146285739
7-ethyl-1-benzothiophene-6-carbonitrile
CID 130064616

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile?
The IUPAC name of bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile (CID 161427300) is bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile.
What is the SMILES notation for bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile?
The canonical SMILES for bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile is CCCc1c(C#N)csc1CC.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile?
The InChIKey is VXNMPQBJIJJCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS.2CO2/c1-3-5-9-8(6-11)7-12-10(9)4-2;2*2-1-3/h7H,3-5H2,1-2H3;;.
What are the key properties of bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile?
bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile has a molecular weight of 267.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);5-ethyl-4-propylthiophene-3-carbonitrile is sourced from PubChem (CID 161427300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).