ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

C24H27NO4S — CID 68906731

IUPACethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(c3ccccc3)CC3CCC2C3)sc2c1CCOC2
InChIInChI=1S/C24H27NO4S/c1-2-29-22(26)20-18-10-11-28-14-19(18)30-21(20)25-23(27)24(16-6-4-3-5-7-16)13-15-8-9-17(24)12-15/h3-7,15,17H,2,8-14H2,1H3,(H,25,27)
InChIKeyVEWHUEZEGMENJS-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.69
Rot. Bonds5

About ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 68906731) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID68906731
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Nameethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(c3ccccc3)CC3CCC2C3)sc2c1CCOC2
InChIInChI=1S/C24H27NO4S/c1-2-29-22(26)20-18-10-11-28-14-19(18)30-21(20)25-23(27)24(16-6-4-3-5-7-16)13-15-8-9-17(24)12-15/h3-7,15,17H,2,8-14H2,1H3,(H,25,27)
InChIKeyVEWHUEZEGMENJS-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate with MolForge

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Related Compounds

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CID 68905944
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371
N-propyl-2-[[(1S,5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 24822139
ethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272849
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ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2862437
N-(2-hydroxybutyl)-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 25160318

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 68906731) is ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)C2(c3ccccc3)CC3CCC2C3)sc2c1CCOC2.
What is the InChIKey of ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is VEWHUEZEGMENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-2-29-22(26)20-18-10-11-28-14-19(18)30-21(20)25-23(27)24(16-6-4-3-5-7-16)13-15-8-9-17(24)12-15/h3-7,15,17H,2,8-14H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 68906731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).