4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H28N2O5S — CID 100509771

IUPAC4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C27H28N2O5S/c1-27(2)16-23(21-12-11-19(33-4)14-24(21)34-27)29-26(31)22(15-20-6-5-13-35-20)28-25(30)17-7-9-18(32-3)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-15-/t23-/m0/s1
InChIKeyZNTVBKWCKHODME-AMCKHAKVSA-N
MW492.60 g/mol
LogP4.95
Rot. Bonds7

About 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100509771) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100509771
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C27H28N2O5S/c1-27(2)16-23(21-12-11-19(33-4)14-24(21)34-27)29-26(31)22(15-20-6-5-13-35-20)28-25(30)17-7-9-18(32-3)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-15-/t23-/m0/s1
InChIKeyZNTVBKWCKHODME-AMCKHAKVSA-N
XLogP4.95
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100593771
N-[(Z)-3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133186865
4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100764500
N-[(Z)-1-(furan-2-yl)-3-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 133251738
4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133162740
2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide
CID 133261907
N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 125052901
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801
4-methoxy-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-methylbenzamide
CID 133202467
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94013924
3-chloro-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 99994456
4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 94013930

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100509771) is 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1.
What is the InChIKey of 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is ZNTVBKWCKHODME-AMCKHAKVSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-27(2)16-23(21-12-11-19(33-4)14-24(21)34-27)29-26(31)22(15-20-6-5-13-35-20)28-25(30)17-7-9-18(32-3)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-15-/t23-/m0/s1.
What are the key properties of 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 492.60 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100509771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).