tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate

C19H18N6O2S2 — CID 44825281

IUPACtert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate
SMILESCn1nnnc1Sc1ncnc2scc(-c3ccc(C(=O)OC(C)(C)C)cc3)c12
InChIInChI=1S/C19H18N6O2S2/c1-19(2,3)27-17(26)12-7-5-11(6-8-12)13-9-28-15-14(13)16(21-10-20-15)29-18-22-23-24-25(18)4/h5-10H,1-4H3
InChIKeyLHGZZJUBWUMICP-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate

tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate (PubChem CID 44825281) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate
PubChem CID44825281
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Nametert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate
SMILESCn1nnnc1Sc1ncnc2scc(-c3ccc(C(=O)OC(C)(C)C)cc3)c12
InChIInChI=1S/C19H18N6O2S2/c1-19(2,3)27-17(26)12-7-5-11(6-8-12)13-9-28-15-14(13)16(21-10-20-15)29-18-22-23-24-25(18)4/h5-10H,1-4H3
InChIKeyLHGZZJUBWUMICP-UHFFFAOYSA-N
XLogP3.99
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate?
The IUPAC name of tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate (CID 44825281) is tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate?
The canonical SMILES for tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate is Cn1nnnc1Sc1ncnc2scc(-c3ccc(C(=O)OC(C)(C)C)cc3)c12.
What is the InChIKey of tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate?
The InChIKey is LHGZZJUBWUMICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-19(2,3)27-17(26)12-7-5-11(6-8-12)13-9-28-15-14(13)16(21-10-20-15)29-18-22-23-24-25(18)4/h5-10H,1-4H3.
What are the key properties of tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate?
tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate has a molecular weight of 426.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 44825281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).