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

C24H24N2O5S — CID 40775936

IUPAC4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C24H24N2O5S/c27-17-12-19(31-18-9-3-1-7-15(17)18)22(28)26-24-21(16-8-2-4-10-20(16)32-24)23(29)25-13-14-6-5-11-30-14/h1,3,7,9,12,14H,2,4-6,8,10-11,13H2,(H,25,29)(H,26,28)/t14-/m0/s1
InChIKeyKHNUMZJIJGCTFT-AWEZNQCLSA-N
MW452.53 g/mol
LogP3.89
Rot. Bonds5

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

4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide (PubChem CID 40775936) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
PubChem CID40775936
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C24H24N2O5S/c27-17-12-19(31-18-9-3-1-7-15(17)18)22(28)26-24-21(16-8-2-4-10-20(16)32-24)23(29)25-13-14-6-5-11-30-14/h1,3,7,9,12,14H,2,4-6,8,10-11,13H2,(H,25,29)(H,26,28)/t14-/m0/s1
InChIKeyKHNUMZJIJGCTFT-AWEZNQCLSA-N
XLogP3.89
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.89
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]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40850867
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
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
4-oxo-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]chromene-2-carboxamide
CID 55524189
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1333390
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The IUPAC name of 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide (CID 40775936) is 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The canonical SMILES for 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide is O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
The InChIKey is KHNUMZJIJGCTFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24N2O5S/c27-17-12-19(31-18-9-3-1-7-15(17)18)22(28)26-24-21(16-8-2-4-10-20(16)32-24)23(29)25-13-14-6-5-11-30-14/h1,3,7,9,12,14H,2,4-6,8,10-11,13H2,(H,25,29)(H,26,28)/t14-/m0/s1.
What are the key properties of 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide?
4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide is sourced from PubChem (CID 40775936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).