2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

C28H36N2O4S — CID 162685445

IUPAC2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCCC1CC2(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3OC)CCOC4)CC(CC)C12
InChIInChI=1S/C28H36N2O4S/c1-4-17-14-28(15-18(5-2)24(17)28)27(32)30-26-23(20-11-13-34-16-22(20)35-26)25(31)29-12-10-19-8-6-7-9-21(19)33-3/h6-9,17-18,24H,4-5,10-16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyPBEYHSGGEPFGCA-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.20
Rot. Bonds9

About 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (PubChem CID 162685445) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
PubChem CID162685445
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCCC1CC2(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3OC)CCOC4)CC(CC)C12
InChIInChI=1S/C28H36N2O4S/c1-4-17-14-28(15-18(5-2)24(17)28)27(32)30-26-23(20-11-13-34-16-22(20)35-26)25(31)29-12-10-19-8-6-7-9-21(19)33-3/h6-9,17-18,24H,4-5,10-16H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyPBEYHSGGEPFGCA-UHFFFAOYSA-N
XLogP5.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The IUPAC name of 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (CID 162685445) is 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.
What is the SMILES notation for 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The canonical SMILES for 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is CCC1CC2(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3OC)CCOC4)CC(CC)C12.
What is the InChIKey of 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The InChIKey is PBEYHSGGEPFGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-4-17-14-28(15-18(5-2)24(17)28)27(32)30-26-23(20-11-13-34-16-22(20)35-26)25(31)29-12-10-19-8-6-7-9-21(19)33-3/h6-9,17-18,24H,4-5,10-16H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide has a molecular weight of 496.67 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethylbicyclo[2.2.0]hexane-1-carbonyl)amino]-N-[2-(2-methoxyphenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is sourced from PubChem (CID 162685445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).