[[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium

C21H24BrClN4O4S2 — CID 175805519

IUPAC[[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)OC(=O)N(Cc1ccco1)c1nc(Cl)nc2c(Br)c(C=N[S+]([O-])C(C)(C)C)sc12
InChIInChI=1S/C21H24BrClN4O4S2/c1-20(2,3)31-19(28)27(11-12-8-7-9-30-12)17-16-15(25-18(23)26-17)14(22)13(32-16)10-24-33(29)21(4,5)6/h7-10H,11H2,1-6H3
InChIKeyWCUBUMBZPZPSFO-UHFFFAOYSA-N
MW575.94 g/mol
LogP6.52
Rot. Bonds5

About [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium

[[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium (PubChem CID 175805519) has the molecular formula C21H24BrClN4O4S2 and a molecular weight of 575.94 g/mol. Its IUPAC name is [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium
PubChem CID175805519
Molecular FormulaC21H24BrClN4O4S2
Molecular Weight575.94 g/mol
Exact Mass574.01
IUPAC Name[[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)OC(=O)N(Cc1ccco1)c1nc(Cl)nc2c(Br)c(C=N[S+]([O-])C(C)(C)C)sc12
InChIInChI=1S/C21H24BrClN4O4S2/c1-20(2,3)31-19(28)27(11-12-8-7-9-30-12)17-16-15(25-18(23)26-17)14(22)13(32-16)10-24-33(29)21(4,5)6/h7-10H,11H2,1-6H3
InChIKeyWCUBUMBZPZPSFO-UHFFFAOYSA-N
XLogP6.52
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.94
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium (CID 175805519) is [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium is CC(C)(C)OC(=O)N(Cc1ccco1)c1nc(Cl)nc2c(Br)c(C=N[S+]([O-])C(C)(C)C)sc12.
What is the InChIKey of [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium?
The InChIKey is WCUBUMBZPZPSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN4O4S2/c1-20(2,3)31-19(28)27(11-12-8-7-9-30-12)17-16-15(25-18(23)26-17)14(22)13(32-16)10-24-33(29)21(4,5)6/h7-10H,11H2,1-6H3.
What are the key properties of [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium?
[[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium has a molecular weight of 575.94 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-bromo-2-chloro-4-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-d]pyrimidin-6-yl]methylideneamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175805519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).