S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

C23H28BrN3O7S2 — CID 18973651

IUPACS-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
SMILESCCNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCCC2C(C)NC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C23H28BrN3O7S2/c1-5-25-35-23(29)27-36(30,31)21-11-16-15(8-9-34-19(16)12-20(21)33-4)13(2)26-22(28)17-10-14(24)6-7-18(17)32-3/h6-7,10-13,15,25H,5,8-9H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyWDMJJXLMYPVDMH-UHFFFAOYSA-N
MW602.53 g/mol
LogP3.81
Rot. Bonds9

About S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (PubChem CID 18973651) has the molecular formula C23H28BrN3O7S2 and a molecular weight of 602.53 g/mol. Its IUPAC name is S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.

Molecular Properties

Compound NameS-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
PubChem CID18973651
Molecular FormulaC23H28BrN3O7S2
Molecular Weight602.53 g/mol
Exact Mass601.06
IUPAC NameS-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
SMILESCCNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCCC2C(C)NC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C23H28BrN3O7S2/c1-5-25-35-23(29)27-36(30,31)21-11-16-15(8-9-34-19(16)12-20(21)33-4)13(2)26-22(28)17-10-14(24)6-7-18(17)32-3/h6-7,10-13,15,25H,5,8-9H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyWDMJJXLMYPVDMH-UHFFFAOYSA-N
XLogP3.81
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide
CID 18973608
5-chloro-N-[[6-(ethylcarbamoylsulfamoyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]methyl]-2-methoxybenzamide
CID 18973615
5-fluoro-2-methoxy-N-[(7-methoxy-6-sulfamoyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzamide
CID 18973598
S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 22100468
5-chloro-N-[[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2-methoxybenzamide
CID 18973639
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzamide
CID 113344752
5-bromo-N-[(1S)-1-cyclopropylethyl]-2-methoxybenzenesulfonamide
CID 8817191
5-ethyl-2-methoxy-N-propan-2-ylbenzamide
CID 110761959
5-bromo-2-methoxy-N'-methylbenzohydrazide
CID 116846857
2-methoxy-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-5-sulfamoylbenzamide
CID 35230864
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
5-bromo-N-(4-hydroxycyclohexyl)-2-methoxybenzamide
CID 115277460

Frequently Asked Questions

What is the IUPAC name of S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The IUPAC name of S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (CID 18973651) is S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.
What is the SMILES notation for S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The canonical SMILES for S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is CCNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCCC2C(C)NC(=O)c1cc(Br)ccc1OC.
What is the InChIKey of S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The InChIKey is WDMJJXLMYPVDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O7S2/c1-5-25-35-23(29)27-36(30,31)21-11-16-15(8-9-34-19(16)12-20(21)33-4)13(2)26-22(28)17-10-14(24)6-7-18(17)32-3/h6-7,10-13,15,25H,5,8-9H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate has a molecular weight of 602.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is sourced from PubChem (CID 18973651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).