N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide

C18H17N5O2S2 — CID 653834

IUPACN-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1
InChIInChI=1S/C18H17N5O2S2/c24-14(19-8-11-4-3-7-25-11)9-26-18-22-21-16-15-12-5-1-2-6-13(12)27-17(15)20-10-23(16)18/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,24)
InChIKeyKWALMHOWUZIUQB-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.22
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide

N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide (PubChem CID 653834) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
PubChem CID653834
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1
InChIInChI=1S/C18H17N5O2S2/c24-14(19-8-11-4-3-7-25-11)9-26-18-22-21-16-15-12-5-1-2-6-13(12)27-17(15)20-10-23(16)18/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,24)
InChIKeyKWALMHOWUZIUQB-UHFFFAOYSA-N
XLogP3.22
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide (CID 653834) is N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide is O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
The InChIKey is KWALMHOWUZIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c24-14(19-8-11-4-3-7-25-11)9-26-18-22-21-16-15-12-5-1-2-6-13(12)27-17(15)20-10-23(16)18/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,24).
What are the key properties of N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide is sourced from PubChem (CID 653834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).