6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide

C25H26N2O5S — CID 40850867

IUPAC6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)cc(=O)c2c1
InChIInChI=1S/C25H26N2O5S/c1-14-8-9-19-17(11-14)18(28)12-20(32-19)23(29)27-25-22(16-6-2-3-7-21(16)33-25)24(30)26-13-15-5-4-10-31-15/h8-9,11-12,15H,2-7,10,13H2,1H3,(H,26,30)(H,27,29)/t15-/m1/s1
InChIKeyBKWXYEZZVMMMTP-OAHLLOKOSA-N
MW466.56 g/mol
LogP4.20
Rot. Bonds5

About 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide

6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide (PubChem CID 40850867) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
PubChem CID40850867
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)cc(=O)c2c1
InChIInChI=1S/C25H26N2O5S/c1-14-8-9-19-17(11-14)18(28)12-20(32-19)23(29)27-25-22(16-6-2-3-7-21(16)33-25)24(30)26-13-15-5-4-10-31-15/h8-9,11-12,15H,2-7,10,13H2,1H3,(H,26,30)(H,27,29)/t15-/m1/s1
InChIKeyBKWXYEZZVMMMTP-OAHLLOKOSA-N
XLogP4.20
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]chromene-2-carboxamide
CID 40775949
4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40775936
3,5-dimethyl-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1304313
2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41067800
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861643
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
2-[[2-(4-methylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146543
3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785252
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848619

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The IUPAC name of 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide (CID 40850867) is 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide is Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)cc(=O)c2c1.
What is the InChIKey of 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The InChIKey is BKWXYEZZVMMMTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-14-8-9-19-17(11-14)18(28)12-20(32-19)23(29)27-25-22(16-6-2-3-7-21(16)33-25)24(30)26-13-15-5-4-10-31-15/h8-9,11-12,15H,2-7,10,13H2,1H3,(H,26,30)(H,27,29)/t15-/m1/s1.
What are the key properties of 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide is sourced from PubChem (CID 40850867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).