[4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid

C14H16BrN3O3S — CID 70944966

IUPAC[4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(Oc2ncnc3scc(Br)c23)CC1
InChIInChI=1S/C14H16BrN3O3S/c1-18(14(19)20)8-2-4-9(5-3-8)21-12-11-10(15)6-22-13(11)17-7-16-12/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyYXDQANSDIFVWJP-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.75
Rot. Bonds3

About [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid

[4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid (PubChem CID 70944966) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid
PubChem CID70944966
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name[4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(Oc2ncnc3scc(Br)c23)CC1
InChIInChI=1S/C14H16BrN3O3S/c1-18(14(19)20)8-2-4-9(5-3-8)21-12-11-10(15)6-22-13(11)17-7-16-12/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyYXDQANSDIFVWJP-UHFFFAOYSA-N
XLogP3.75
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid (CID 70944966) is [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(Oc2ncnc3scc(Br)c23)CC1.
What is the InChIKey of [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid?
The InChIKey is YXDQANSDIFVWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-18(14(19)20)8-2-4-9(5-3-8)21-12-11-10(15)6-22-13(11)17-7-16-12/h6-9H,2-5H2,1H3,(H,19,20).
What are the key properties of [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid?
[4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid has a molecular weight of 386.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromothieno[2,3-d]pyrimidin-4-yl)oxycyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 70944966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).