ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

C24H31NO5S — CID 125432144

IUPACethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1C[C@H](C(C)C)O[C@@H]2C(C)C
InChIInChI=1S/C24H31NO5S/c1-7-29-24(27)19-17-12-18(13(2)3)30-20(14(4)5)21(17)31-23(19)25-22(26)15-8-10-16(28-6)11-9-15/h8-11,13-14,18,20H,7,12H2,1-6H3,(H,25,26)/t18-,20-/m1/s1
InChIKeyWCOFHAMHJJNIMX-UYAOXDASSA-N
MW445.58 g/mol
LogP5.48
Rot. Bonds7

About ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 125432144) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID125432144
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Nameethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1C[C@H](C(C)C)O[C@@H]2C(C)C
InChIInChI=1S/C24H31NO5S/c1-7-29-24(27)19-17-12-18(13(2)3)30-20(14(4)5)21(17)31-23(19)25-22(26)15-8-10-16(28-6)11-9-15/h8-11,13-14,18,20H,7,12H2,1-6H3,(H,25,26)/t18-,20-/m1/s1
InChIKeyWCOFHAMHJJNIMX-UYAOXDASSA-N
XLogP5.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5R,7S)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 125432143
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 6620853
ethyl 2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135881
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 3366736
ethyl (6R)-2-[[4-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2240184
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061616
ethyl 5-[(2-fluorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2167789
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 1212809
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853809
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 125432144) is ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1C[C@H](C(C)C)O[C@@H]2C(C)C.
What is the InChIKey of ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is WCOFHAMHJJNIMX-UYAOXDASSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-7-29-24(27)19-17-12-18(13(2)3)30-20(14(4)5)21(17)31-23(19)25-22(26)15-8-10-16(28-6)11-9-15/h8-11,13-14,18,20H,7,12H2,1-6H3,(H,25,26)/t18-,20-/m1/s1.
What are the key properties of ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7R)-2-[(4-methoxybenzoyl)amino]-5,7-di(propan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 125432144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).