N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C25H31N5O4S — CID 15988011

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCOc1ccc(CCNC(=O)CCCc2nnc3n(CC)c(=O)c4sccc4n23)cc1OCC
InChIInChI=1S/C25H31N5O4S/c1-4-29-24(32)23-18(13-15-35-23)30-21(27-28-25(29)30)8-7-9-22(31)26-14-12-17-10-11-19(33-5-2)20(16-17)34-6-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3,(H,26,31)
InChIKeyACCOFCDLGINJFH-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.60
Rot. Bonds12

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 15988011) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID15988011
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCOc1ccc(CCNC(=O)CCCc2nnc3n(CC)c(=O)c4sccc4n23)cc1OCC
InChIInChI=1S/C25H31N5O4S/c1-4-29-24(32)23-18(13-15-35-23)30-21(27-28-25(29)30)8-7-9-22(31)26-14-12-17-10-11-19(33-5-2)20(16-17)34-6-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3,(H,26,31)
InChIKeyACCOFCDLGINJFH-UHFFFAOYSA-N
XLogP3.60
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 15988011) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is CCOc1ccc(CCNC(=O)CCCc2nnc3n(CC)c(=O)c4sccc4n23)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is ACCOFCDLGINJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-4-29-24(32)23-18(13-15-35-23)30-21(27-28-25(29)30)8-7-9-22(31)26-14-12-17-10-11-19(33-5-2)20(16-17)34-6-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3,(H,26,31).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 497.62 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 15988011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).