butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate

C27H33N3O4S — CID 70076983

IUPACbutyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1
InChIInChI=1S/C27H33N3O4S/c1-2-3-12-33-26(31)16-21-15-23-17-24(8-9-25(23)34-19-21)29-27(32)22-6-4-20(5-7-22)18-28-30-10-13-35-14-11-30/h4-9,17-18,21H,2-3,10-16,19H2,1H3,(H,29,32)
InChIKeyGZBUCGJCYCIUBB-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.61
Rot. Bonds9

About butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate

butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 70076983) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID70076983
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Namebutyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1
InChIInChI=1S/C27H33N3O4S/c1-2-3-12-33-26(31)16-21-15-23-17-24(8-9-25(23)34-19-21)29-27(32)22-6-4-20(5-7-22)18-28-30-10-13-35-14-11-30/h4-9,17-18,21H,2-3,10-16,19H2,1H3,(H,29,32)
InChIKeyGZBUCGJCYCIUBB-UHFFFAOYSA-N
XLogP4.61
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate with MolForge

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Related Compounds

butyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70078256
heptyl 2-[6-[[4-[(E)-morpholin-4-yliminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 19697921
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078464
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
2-methoxyethyl 2-[7-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075938
octyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70077922
2-hydroxyethyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70076378
2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 151267832
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076914
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate (CID 70076983) is butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate is CCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1.
What is the InChIKey of butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is GZBUCGJCYCIUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-2-3-12-33-26(31)16-21-15-23-17-24(8-9-25(23)34-19-21)29-27(32)22-6-4-20(5-7-22)18-28-30-10-13-35-14-11-30/h4-9,17-18,21H,2-3,10-16,19H2,1H3,(H,29,32).
What are the key properties of butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 495.65 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 70076983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).